The title compound 2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl) acetamide(C25H23N3O4, Mr = 429.46) has been synthesized, and its structure was characterized by...The title compound 2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl) acetamide(C25H23N3O4, Mr = 429.46) has been synthesized, and its structure was characterized by 1H-NMR, 13C-NMR, H RMS, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 20.6205(18), b = 5.2930(5), c = 18.9282(17) A, β = 94.089(2)°, V = 2060.6(3) A^3, Z = 4, Dc = 1.384 g/cm^3, μ(Mo Ka) = 0.71073 mm^-1, F(000) = 904, R = 0.0345 and w R = 0.0930. The intramolecular hydrogen bond at N(1)–H(1)…O(2), intermolecular weak interactions at O(3)…H(4) and weak π-π interactions connected the molecules to lead to one-dimensional tapes. Bioassay results indicated that the title compound had moderate herbicidal and fungicidal activities.展开更多
The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,...The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,4-thiadiazole with 2,6-difluorobenzoyl isocyanate,and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/n with a = 10.7316(13),b = 10.5617(13),c = 16.037(2) ,β = 106.408(2)°,V = 1743.6(4) 3,Z = 4,Dc = 1.632 g/cm3,μ = 0.260 mm-1,F(000) = 864,the final R = 0.0599 and wR = 0.1420 for 3467 observed reflections with I〉 2σ(I).The urea group,which adopts a planar configuration mediated by the intramolecular N-H...O hydrogen bond,is nearly coplanar with the thiadiazole and 4-trifluoromethylbenzene rings.The title compound was found to exhibit good fungicidal activity against Rhizoctonia solani and Botrytis cinerea.展开更多
A novel compound, (HGly) 4[HPMo 12 O 40 ] 2·22H 2O, was synthesized and characterized by means of elemental analysis, IR and X ray diffraction. The compound crystallized in a monoclinic space group ...A novel compound, (HGly) 4[HPMo 12 O 40 ] 2·22H 2O, was synthesized and characterized by means of elemental analysis, IR and X ray diffraction. The compound crystallized in a monoclinic space group Cc with a =4 0060(0 8) nm, b =1 2527(0 3) nm, c =1 9930(0 4) nm, β =96 36(3)°, V =9 940(3) nm 3, Z =2, R 1=0 0576, wR 2 =0 1746. The anti tumor activity of this compound was tested in two human tumor cell lines in vitro .展开更多
The title compound 2-(1-(3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)-N-isopropylthiazole-4-carboxamide(C21H22Br Cl N6O2 S,Mr = 536.04) has been synthesized,and its structure was cha...The title compound 2-(1-(3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)-N-isopropylthiazole-4-carboxamide(C21H22Br Cl N6O2 S,Mr = 536.04) has been synthesized,and its structure was characterized by IR spectra,1H-NMR,13C-NMR,EA,and single-crystal X-ray diffraction.The crystal of the title compound belongs to monoclinic system,space group P/c with a = 15.146(3),b = 11.573(2),c = 26.937(5) A,β = 103.64(3)°,V = 1839.0(6) A^3,Z = 4,Dc = 1.557 g/cm^3,μ(Mo Ka) = 0.71073 mm^-1,F(000) = 2192,R = 0.0601 and w R = 0.1392.There exist one intramolecular hydrogen bond at N–H···N and four intermolecular weak interactions at O(2)···H(1),Cl(1)···H(12),O(1)···Cl(1) and S(1)···O(2).Bioassay results indicated that the title compound had good fungicidal and antiviral activities against tobacco mosaic virus.展开更多
A novel compound,2-(anthracen-9-yl)-5-p-tolyl-1,3,4-oxadiazole(C23H16N2O),has been synthesized by the condensation of 4-methylbenzohydrazide and anthracene-9-carbaldehyde in an ethanol solution with chloramine-T.T...A novel compound,2-(anthracen-9-yl)-5-p-tolyl-1,3,4-oxadiazole(C23H16N2O),has been synthesized by the condensation of 4-methylbenzohydrazide and anthracene-9-carbaldehyde in an ethanol solution with chloramine-T.The compound was characterized by 1H-NMR,13C-NMR,MS and single-crystal X-ray diffraction.The crystal belongs to the triclinic system,space group P with a = 7.7817(4),b = 8.8544(5),c = 12.4726(8) ,β = 92.8520(10)°,Z = 2,V = 826.58(8) 3,Dc = 1.352 g/cm3,Mr = 336.38,λ(MoKα) = 0.71073 ,μ = 0.084 mm-1,F(000) = 352,R = 0.0381 and wR = 0.1099.The dihedral angle between anthracene skeleton and phenyl ring is 64.19°.A total of 6354 unique reflections were collected,of which 3172 with I 〉 2σ(I) were observed.X-ray analysis indicated an offset face-to-face π-π stacking interaction between anthracene skeletons and an offset face-to-face π-π stacking interaction between phenyl ring planes.The novel compound molecules are connected through the offset face-to-face π-π stacking interactions to generate a three-dimensional network.The preliminary bioassay results showed that the novel compound exhibited significant insect growth inhibitory activity against Spodoptera litura Fabricius larvae.展开更多
The title compound N-cyanosulfoximine derivative containing 1,2,3-thiadiazole (C6HsN4OS2, Mr = 216.28) has been synthesized using 4-(chloromethyl)-5-methyl-1,2,3-thiadiazole as the starting material, and its struc...The title compound N-cyanosulfoximine derivative containing 1,2,3-thiadiazole (C6HsN4OS2, Mr = 216.28) has been synthesized using 4-(chloromethyl)-5-methyl-1,2,3-thiadiazole as the starting material, and its structure was characterized by IR, 1H NMR, HRMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic, space group Pna21 with a = 14.730(6), b = 5.478(2), c = 22.619(9) A, Z = 8, V = 1825.0(13) A3, Dc = 1.574 g/cm3,/a = 0.547 mm-1, F(000) = 896, R = 0.0767 and wR (I〉 2o(/)) = 0.2064. X-ray analysis indicates that in this crystal double enantiomers are found as the basically asymmetrical unit and interactions between S(1)...N(3), S(3)...N(4) and S(3)...N(7) are observed. This kind of interactions extends the molecules into a one-dimensional double chain. The preliminary biological test showed that the title compound had insecticidal activity against Myzus persicae in a certain degree and also presented moderate potential bioactivity against tobacco mosaic virus (TMV).展开更多
The title compound diethyl 2-(3,4-dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5- dihydrothiazol-4-yl-3-methylbenzoate (C15H9C12F3N202S2, Mr = 441.26) was prepared from methyl 3,4-dichloroisothiazole-5-carboxy...The title compound diethyl 2-(3,4-dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5- dihydrothiazol-4-yl-3-methylbenzoate (C15H9C12F3N202S2, Mr = 441.26) was prepared from methyl 3,4-dichloroisothiazole-5-carboxylate as the starting material by four steps of reaction. Its structure was characterized by IR, 1H-NMR, 13C-NMR, EA and single-crystal X-ray diffraction. The crystal of the title compound belongs to the monoclinic system, space group P2dc with a = 8.8437(18), b = 16.128(3), c = 12.305(3) A, β = 91.68(3)°, V= 1754.4(6) A3, Z = 4, Dc = 1.671 g/cm3,μ(MoKa) = 0,71073 mm^-1, F(000) = 888, R = 0.0384 and wR = 0.0778. Weak π-π interactions occur between the isothiazole rings and phenyl rings of adjacent molecules to form a one-dimensional chain and stabilize the crystal structure. Bioassay indicates that the title compound has good activity against the fungi and TMV tested.展开更多
The title compound diethyl 1,4-dihydro-2,6-dimethyl-4-(4-methyl-1,2,3-thiadiazol- 5-yl) pyridine-3,5-dicarboxylate (C16H21N3O4S, Mr = 351.42) was prepared by the Hantszch reaction with 4-methyl-1,2,3-thiadiazole-5...The title compound diethyl 1,4-dihydro-2,6-dimethyl-4-(4-methyl-1,2,3-thiadiazol- 5-yl) pyridine-3,5-dicarboxylate (C16H21N3O4S, Mr = 351.42) was prepared by the Hantszch reaction with 4-methyl-1,2,3-thiadiazole-5-formaldehyde, ethyl acetoacetate and ammonium acetate in the presence of aluminum chloride in alcohol, and its structure was characterized by IR spectra, 1H-NMR, EA, and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic system, space group P21/n with α= 11.300(2), b = 12.771(3), c = 12.826(3) ?, β = 96.55(3)o, V = 1839.0(6) ?3, Z = 4, Dc = 1.296 g/cm3, μ(MoKa) = 0.71073 mm-1, F(000) = 744, R = 0.0981 and wR = 0.1994. X-ray diffraction result shows that the torsion angles of N(1)–C(2)– C(3)–C(4) and C(2)–C(3)–C(4)–C(8) are 178.9(3)° and –130.3(3)°, respectively. All rings in the title compound are non-planar. The bioassay results indicate that the title compound has good fungicidal activity, good antivirus activity against tobacco mosaic virus and certain extent of insecticidal activity against Mythimna separata.展开更多
The title compound N-tert-butyl-N-(4-methyl-1,2,3-thiadiazole)-5-yl-N'-(4-me-thyl-1,2,3-thiadiazole)-5-formyl-N'-3,5-dichloropyrid-2-yl-diacylhydrazines (C18H17Cl2N7O3S2, Mr = 514.41) has been synthesized by t...The title compound N-tert-butyl-N-(4-methyl-1,2,3-thiadiazole)-5-yl-N'-(4-me-thyl-1,2,3-thiadiazole)-5-formyl-N'-3,5-dichloropyrid-2-yl-diacylhydrazines (C18H17Cl2N7O3S2, Mr = 514.41) has been synthesized by the reaction of N-tert-butyl-N'-3,6-dichloropyridine-2-formyl hydrazine with 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride and triethylamine, and its structure was characterized by 1H NMR, HR MS, and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group C2/c with a = 27.726(8), b = 11.045(3), c = 14.507(4)A, β = 96.758(4)°, Z = 8, V = 4412(2) A^3, Dc = 1.549 g/cm^3, μ = 0.521 mm^-1, F(000) = 2112, R = 0.0405 and wR = 0.1153. X-ray analysis indicates that all rings are non-planar in this molecule. The bioassay results indicate that both the title compound and the positive control RH-5992 have weak fungicide activities, while the title compound has good insecticidal activity against Plutella xylostella L. and no insecticidal activity against Culex pipiens pallens.展开更多
A planar transition metal complex Cu(L)2 (L = (E)-benzyl-2-(4-nitrobenzylidene)-hydrazinecarbodithioate) has been prepared and determined by X-ray single-crystal diffraction. The crystal belongs to the monocli...A planar transition metal complex Cu(L)2 (L = (E)-benzyl-2-(4-nitrobenzylidene)-hydrazinecarbodithioate) has been prepared and determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system,space group P21/c with a = 6.7101(11),b = 16.952(3),c = 13.962(3) ,β = 92.458(4)°,V = 1586.7(5) 3,Z = 4,Mr = 724.33,Dc = 1.516 g·m-3,μ = 0.998 mm-1,F(000) = 742,S = 1.021,R = 0.0634 and wR = 0.1077 for 813 observed reflections with Ⅰ〉 2σ(Ⅰ) and 205 parameters. In the molecular structure of the title complex,the copper atom exhibits a slightly distorted square-planar geometry in which the basal plane is defined by two N and two S atoms from two bidentate ligands. The complex was evaluated for its antitumor activity against two kinds of cell lines (MKN45 and HepG2) by MTT method. The preliminary bioassay indicates that the complex exhibits weak antitumor activity.展开更多
The title compound 5-chloro-2-(((5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)- 4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)thiazole (C17H12ClF3N6S2) was synthesized, and its structure was confirmed by 1...The title compound 5-chloro-2-(((5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)- 4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)thiazole (C17H12ClF3N6S2) was synthesized, and its structure was confirmed by 1H NMR, 13C NMR, HRMS and X-ray diffraction. It crystallizes in the triclinic system, space group P with a = 8.214(5), b = 10.188(6), c = 12.378(7) , α = 81.679(8), β = 87.994(8), γ = 70.351(8)°, Dc = 1.572 g/cm3, Z = 2, V = 965.2(9) ?3, the final R = 0.0591 and wR = 0.1113 for 3005 observed reflections with I 〉 2σ(I). The preliminary biological test shows that the title compound possesses good herbicidal activities (80%) against rape at 200 μg/mL.展开更多
The title compound N-(tert-butyl)-N'-(2-(4-chlorophenyl)acetyl)-5-methyl-1,2,3-thiadiazole-4-carbohydrazide (C16H19ClN4NaO2S, Mr = 366.86) has been synthesized, and its structure was characterized by IR, 1H N...The title compound N-(tert-butyl)-N'-(2-(4-chlorophenyl)acetyl)-5-methyl-1,2,3-thiadiazole-4-carbohydrazide (C16H19ClN4NaO2S, Mr = 366.86) has been synthesized, and its structure was characterized by IR, 1H NMR, H RMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to triclinic, space group Pī with a = 8.464(2), b = 10.192(2), c = 11.757(2), α = 68.48(3), β = 76.31(3), γ = 80.86(3)°, Z = 2, V = 2024.6(10) 3, Dc = 1.333 g/cm3, μ = 0.339 mm-1, F(000) = 384, R = 0.0450 and wR (Ⅰ 〉 2σ(Ⅰ)) = 0.1234. X-ray analysis indicates one N-H…N intermolecular hydrogen bond and no π-π stacking interactions are observed in this crystal structure. The preliminary biological test shows that the title compound has fungicidal activity and antivirus activities against tobacco mosaic virus.展开更多
2-Chloro-N-{2-fluoro-5-[N-(phenylsulfonyl)phenylsulfonamido]phenyl}benzamide was synthesized and its crystal structure was also determined by X-ray single-crystal diffraction. The title compound(C25H18ClFN2O5S2) b...2-Chloro-N-{2-fluoro-5-[N-(phenylsulfonyl)phenylsulfonamido]phenyl}benzamide was synthesized and its crystal structure was also determined by X-ray single-crystal diffraction. The title compound(C25H18ClFN2O5S2) belongs to monoclinic, space group P21/n with a=0.7377(3) nm, b=1.2036(5) nm, c=2.6846(11) nm, β=90.895(9)°, V=2.3833(16) nm3, Mr=544.98, Z=4, Dc=1.519 g/cm3, μ=0.385 mm–1, F(000)=1120, R1=0.0632, and wR2=0.1438. Its crystal structure belongs to a novel class that has not been reported yet, and its preliminary herbicidal activity was also tested. Its inhibition rate to seedling growth of barnyard grass reaches 15.1% at 100 μg/mL.展开更多
The crystal structure of the natural terpene derivative(2,4-dihydroxy-3,6-dimethoxyphenyl)((1 R,2 S,3 S,4 R,7 R)-7-isopropyl-5-methyl-3-phenylbicyclo[2.2.2]oct-5-en-2-yl)-methanone was determined by single-crystal...The crystal structure of the natural terpene derivative(2,4-dihydroxy-3,6-dimethoxyphenyl)((1 R,2 S,3 S,4 R,7 R)-7-isopropyl-5-methyl-3-phenylbicyclo[2.2.2]oct-5-en-2-yl)-methanone was determined by single-crystal X-ray diffraction method. The compound crystallizes in triclinic,space group P21/c with a = 16.1444(9), b = 16.5294(9), c = 19.7875(11) ?, V = 5280.4(5) ?3, Z = 4,Dc = 1.209 g/cm;, F(000) = 2064, μ(Cu Kα) = 0.675 mm-1, S = 1.069, R = 0.0520 and wR(I > 2σ(I))= 0.1392. The spiro structure constructed by Diels-Alder reaction was highly symmetric. In addition,the title compound showed inhibitory activities against cancer cell line with varied potencies.展开更多
A derivative of Brevianamide F,(3 S,8 a R)-3-((1-allyl-1 H-3-indolyl)methyl)-hexahy-dropyrrolo[1,2-a]pyrazine-1,4-dione, was synthesized and characterized by 1 H NMR, 13 C NMR and confirmed by X-ray crystal stru...A derivative of Brevianamide F,(3 S,8 a R)-3-((1-allyl-1 H-3-indolyl)methyl)-hexahy-dropyrrolo[1,2-a]pyrazine-1,4-dione, was synthesized and characterized by 1 H NMR, 13 C NMR and confirmed by X-ray crystal structure analysis. This compound crystallizes in orthorhombic system, space group P212121 with a = 9.59590(10), b = 12.70430(10), c = 14.5425(2) ?, V = 1772.86(3) ?3, Z = 4, μ(CuK α) = 0.712 mm-1, Dc = 1.279 g/cm3, 16019 reflections measured(9.24 o≤2θ≤147.28°), 3524 unique(Rint = 0.0309, Rsigma = 0.0175) which were used in all calculations. The final R = 0.0567(I > 2σ(I)) and w R = 0.1411(all data). The structure exhibits intermolecular hydrogen bonds typed O–H…O, leading to the formation of one-dimensional chains. The title compound was tested for inhibitory activity toward B-16, C6, RM-1 and BV-2 cancer cell lines.展开更多
2-Oxo-butyric acid salicylacylhydrazone dibenzyltin(IV) complexes 1 {[o-OHC6H4(O)C=N-N=C(Et)COO](CH3OH)[(C6H5CH2)2Sn]}2 and 2 {[o-OH-C6H4(O)C=N-N=C(Et)-COO](CH3OH)[(2,4-Cl2C6H3CH2)2Sn]}2 have been sy...2-Oxo-butyric acid salicylacylhydrazone dibenzyltin(IV) complexes 1 {[o-OHC6H4(O)C=N-N=C(Et)COO](CH3OH)[(C6H5CH2)2Sn]}2 and 2 {[o-OH-C6H4(O)C=N-N=C(Et)-COO](CH3OH)[(2,4-Cl2C6H3CH2)2Sn]}2 have been synthesized. The complexes were characterized by IR, 1H, 13C and 119Sn NMR spectra, elemental analysis and thermal stability analysis, and the crystal structures were determined by X-ray diffraction. The crystal of complex 1 belongs to triclinic system, space group P1 with a = 8.9121(6), b = 10.3875(7), c = 14.5658(10) ?, α = 89.534(5), β = 86.790(5), γ = 70.103(6)°, Z = 1, V = 1265.85(15) ?3, Dc = 1.488 Mg·m^(-3), m(Mo Kα) = 1.047 mm-1, F(000) = 576, R = 0.0466 and w R = 0.1054. The crystal of complex 2 belongs to monoclinic system, space group P21/n, a = 12.7165(10), b = 17.8466(14), c = 12.8538(10) ?, β = 95.1310(10)°, Z = 2, V = 2905.4(4) ?~3, Dc = 1.612 Mg·m^(-3), m(Mo Kα) = 1.286 mm-1, F(000) = 1408, R = 0.0369 and w R = 0.0958. In vitro antitumor activities of both complexes were evaluated by the 3-(4,5-dimethylthiazoly-2-yl)-2,5-diphenyltetrazolium bromide(MTT) assay against three human cancer cell lines(NCI-H460, HepG2, MCF7) and one human cell line(HL7702). Two complexes exhibited strong antitumor activity, and then they were expected after further chemical optimization of candidate compounds as anti-cancer drugs. The interaction between complexes and calf thymus DNA were studied by EB fluorescent probe. The interactions of the two complexes with calf thymus DNA were intercalation.展开更多
The title compound 2-(4-chlorophenyl)-1,3-dimethyl-2,3-dihydro-1H-perimidine(C(19)H(17)ClN2) was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The cry...The title compound 2-(4-chlorophenyl)-1,3-dimethyl-2,3-dihydro-1H-perimidine(C(19)H(17)ClN2) was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic system,space group Pnma with a = 11.385(2), b = 12.170(2), c = 11.210(2)A, V = 1553.2(5)A^3, Z = 4, Dc =1.321 g/cm^3, m(Mo-Ka) = 0.244 mm^-1, F(000) = 648, S = 1.309, R = 0.0400 and w R(I 〉 2s(I)) =0.1065. X-ray diffraction results showed that the molecular structure is highly symmetric and the new-formed N-heterocyclic ring is non-planar. In addition, the biological experiment showed that the title compound showed inhibitory activities against fungi with varied potencies.展开更多
Bis(tricyclohexyltin) pimelicarboxylate, [(CH2)5(CO2SnCy3)2] (1), has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elementa...Bis(tricyclohexyltin) pimelicarboxylate, [(CH2)5(CO2SnCy3)2] (1), has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elemental analysis and X-ray diffraction. Complex 1 crystallizes in triclinic space group Pi with a = 11.569(3), b = 12.0419(2), c = 17.3988(4) A, α = 81.4310(10), β = 79.8270(10), ), = 69.7060(10)°, V = 2227.60(9) A3, Z = 2, C43H7604Sn2, Mr = 894.42, Dc = 1.333 g.cm-3, μ = 1.157 mm-1, F(000) = 932, GOOF = 1.339, the final R = 0.0452 and wR = 0.1333 for 6709 observed reflections (1〉 2σ(I). Complex 1 shows discrete dimeric structures and the tin atoms have a distorted tetrahedral geometry. The 1D chain structure of complex 1 is formed by intermolecular Sn…O interactions. Complex 1 displays good thermal stability under 553 K and has selective antibacterial property. Complex 1 is strong in vitro anti-tumor activity against five human tumor cell lines, Colo205, HepG2, MCF-7, Hela and NCI-H460, and is significantly higher than that in the clinical use of carboplatin.展开更多
The title compound, 3-[2-(4-fluoro-phenyl)-ethyl]-5-methyl-4-hydroxyl-4-methyl- 7-methylsulfanyl-3,4-dihydro-pyrido[4,3-d]pyrimidine-8-carbonitrile, has been prepared and detemined by single-crystal X-ray diffractio...The title compound, 3-[2-(4-fluoro-phenyl)-ethyl]-5-methyl-4-hydroxyl-4-methyl- 7-methylsulfanyl-3,4-dihydro-pyrido[4,3-d]pyrimidine-8-carbonitrile, has been prepared and detemined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 6.8754(8), b = 10.2617(12), c = 13.3491(16) A, α = 93.163(2), β = 96.704(2), γ = 102.421(2)°, V= 910.35(19)A^3, Z= 2, Mr= 370.44, Dc= 1.351 g/cm^3,μ = 0.203 mm^-1,F(000) = 388, the final R = 0.0573 and wR = 0.1497. X-ray analysis reveals that the pyridine and pyrimidine rings are almost coplanar.展开更多
The crystal structure of the title compound (C18H18N4O, Mr = 306.36) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with α = 4.783(0), b = 13.577(1), c = 13...The crystal structure of the title compound (C18H18N4O, Mr = 306.36) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with α = 4.783(0), b = 13.577(1), c = 13.830(1) A, α = 63.581(2), β = 88.326(2), γ = 86.161(2)°, V= 802.5(1) A3, Z= 2, Dc = 1.268 g/cm^3, F(000) = 324, μ(MoKa) = 0.082 mm^-1, the final R = 0.0497 and wR = 0.1199 for 3094 observed reflections (I 〉 2σ(I)). The dihedral angles between the phenyl (C(1)-C(4)-(6)) and triazole, the phenyl (C(13)-C(15)-C(18)) and triazole, and the two phenyl rings are 7.9(1), 69.9(1) and 67.8(1)°, respectively. Strong C-H…π interaction joins molecules into a chain along the c axis and contributes to the stability of the structure. Preliminary bioassay results show that the title compound possesses excellent and selective fungicidal activity against Colletotrichum gossypii but displays moderate to weak insecticidal activity against aphides.展开更多
基金funded by the National Natural Science Foundation of China(31171877)the International Science&Technology Cooperation Program of China(No.2014DFR41030)
文摘The title compound 2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl) acetamide(C25H23N3O4, Mr = 429.46) has been synthesized, and its structure was characterized by 1H-NMR, 13C-NMR, H RMS, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 20.6205(18), b = 5.2930(5), c = 18.9282(17) A, β = 94.089(2)°, V = 2060.6(3) A^3, Z = 4, Dc = 1.384 g/cm^3, μ(Mo Ka) = 0.71073 mm^-1, F(000) = 904, R = 0.0345 and w R = 0.0930. The intramolecular hydrogen bond at N(1)–H(1)…O(2), intermolecular weak interactions at O(3)…H(4) and weak π-π interactions connected the molecules to lead to one-dimensional tapes. Bioassay results indicated that the title compound had moderate herbicidal and fungicidal activities.
基金supported by the Natural Science Foundation of Hubei Province (No. 2008CDB016)the Research Project for Innovative Research Team of Hubei University for Nationalities
文摘The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,4-thiadiazole with 2,6-difluorobenzoyl isocyanate,and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/n with a = 10.7316(13),b = 10.5617(13),c = 16.037(2) ,β = 106.408(2)°,V = 1743.6(4) 3,Z = 4,Dc = 1.632 g/cm3,μ = 0.260 mm-1,F(000) = 864,the final R = 0.0599 and wR = 0.1420 for 3467 observed reflections with I〉 2σ(I).The urea group,which adopts a planar configuration mediated by the intramolecular N-H...O hydrogen bond,is nearly coplanar with the thiadiazole and 4-trifluoromethylbenzene rings.The title compound was found to exhibit good fungicidal activity against Rhizoctonia solani and Botrytis cinerea.
基金Supported by National Natural Science Foundation of China(No.2 0 1710 10 ) .
文摘A novel compound, (HGly) 4[HPMo 12 O 40 ] 2·22H 2O, was synthesized and characterized by means of elemental analysis, IR and X ray diffraction. The compound crystallized in a monoclinic space group Cc with a =4 0060(0 8) nm, b =1 2527(0 3) nm, c =1 9930(0 4) nm, β =96 36(3)°, V =9 940(3) nm 3, Z =2, R 1=0 0576, wR 2 =0 1746. The anti tumor activity of this compound was tested in two human tumor cell lines in vitro .
基金funded in part by the National Natural Science Foundation of China(21372132)NFFTBS(No.J1103306)
文摘The title compound 2-(1-(3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)-N-isopropylthiazole-4-carboxamide(C21H22Br Cl N6O2 S,Mr = 536.04) has been synthesized,and its structure was characterized by IR spectra,1H-NMR,13C-NMR,EA,and single-crystal X-ray diffraction.The crystal of the title compound belongs to monoclinic system,space group P/c with a = 15.146(3),b = 11.573(2),c = 26.937(5) A,β = 103.64(3)°,V = 1839.0(6) A^3,Z = 4,Dc = 1.557 g/cm^3,μ(Mo Ka) = 0.71073 mm^-1,F(000) = 2192,R = 0.0601 and w R = 0.1392.There exist one intramolecular hydrogen bond at N–H···N and four intermolecular weak interactions at O(2)···H(1),Cl(1)···H(12),O(1)···Cl(1) and S(1)···O(2).Bioassay results indicated that the title compound had good fungicidal and antiviral activities against tobacco mosaic virus.
基金Supported by the National Natural Science Foundation of China (10874047)Natural Science Foundation of Guangdong Province (04300531)
文摘A novel compound,2-(anthracen-9-yl)-5-p-tolyl-1,3,4-oxadiazole(C23H16N2O),has been synthesized by the condensation of 4-methylbenzohydrazide and anthracene-9-carbaldehyde in an ethanol solution with chloramine-T.The compound was characterized by 1H-NMR,13C-NMR,MS and single-crystal X-ray diffraction.The crystal belongs to the triclinic system,space group P with a = 7.7817(4),b = 8.8544(5),c = 12.4726(8) ,β = 92.8520(10)°,Z = 2,V = 826.58(8) 3,Dc = 1.352 g/cm3,Mr = 336.38,λ(MoKα) = 0.71073 ,μ = 0.084 mm-1,F(000) = 352,R = 0.0381 and wR = 0.1099.The dihedral angle between anthracene skeleton and phenyl ring is 64.19°.A total of 6354 unique reflections were collected,of which 3172 with I 〉 2σ(I) were observed.X-ray analysis indicated an offset face-to-face π-π stacking interaction between anthracene skeletons and an offset face-to-face π-π stacking interaction between phenyl ring planes.The novel compound molecules are connected through the offset face-to-face π-π stacking interactions to generate a three-dimensional network.The preliminary bioassay results showed that the novel compound exhibited significant insect growth inhibitory activity against Spodoptera litura Fabricius larvae.
基金funded in part by the National Natural Science Foundation of China(21372132)Nataliya P.Belskaya thanks Russian State Task of Ministry Education and Science No.4.560.2014K.Kalinina A.Tatiana thanks RFBF№13-03-00137
文摘The title compound N-cyanosulfoximine derivative containing 1,2,3-thiadiazole (C6HsN4OS2, Mr = 216.28) has been synthesized using 4-(chloromethyl)-5-methyl-1,2,3-thiadiazole as the starting material, and its structure was characterized by IR, 1H NMR, HRMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic, space group Pna21 with a = 14.730(6), b = 5.478(2), c = 22.619(9) A, Z = 8, V = 1825.0(13) A3, Dc = 1.574 g/cm3,/a = 0.547 mm-1, F(000) = 896, R = 0.0767 and wR (I〉 2o(/)) = 0.2064. X-ray analysis indicates that in this crystal double enantiomers are found as the basically asymmetrical unit and interactions between S(1)...N(3), S(3)...N(4) and S(3)...N(7) are observed. This kind of interactions extends the molecules into a one-dimensional double chain. The preliminary biological test showed that the title compound had insecticidal activity against Myzus persicae in a certain degree and also presented moderate potential bioactivity against tobacco mosaic virus (TMV).
基金funded in part by the Tianjin Natural Science Foundation(No.14JCYBJC20400)the"111"Project of Ministry of Education of China(No.B06005)NFFTBS(No.J1103306)
文摘The title compound diethyl 2-(3,4-dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5- dihydrothiazol-4-yl-3-methylbenzoate (C15H9C12F3N202S2, Mr = 441.26) was prepared from methyl 3,4-dichloroisothiazole-5-carboxylate as the starting material by four steps of reaction. Its structure was characterized by IR, 1H-NMR, 13C-NMR, EA and single-crystal X-ray diffraction. The crystal of the title compound belongs to the monoclinic system, space group P2dc with a = 8.8437(18), b = 16.128(3), c = 12.305(3) A, β = 91.68(3)°, V= 1754.4(6) A3, Z = 4, Dc = 1.671 g/cm3,μ(MoKa) = 0,71073 mm^-1, F(000) = 888, R = 0.0384 and wR = 0.0778. Weak π-π interactions occur between the isothiazole rings and phenyl rings of adjacent molecules to form a one-dimensional chain and stabilize the crystal structure. Bioassay indicates that the title compound has good activity against the fungi and TMV tested.
基金supported by the National Key Technology Research and Development Program(2011BAE06B02)
文摘The title compound diethyl 1,4-dihydro-2,6-dimethyl-4-(4-methyl-1,2,3-thiadiazol- 5-yl) pyridine-3,5-dicarboxylate (C16H21N3O4S, Mr = 351.42) was prepared by the Hantszch reaction with 4-methyl-1,2,3-thiadiazole-5-formaldehyde, ethyl acetoacetate and ammonium acetate in the presence of aluminum chloride in alcohol, and its structure was characterized by IR spectra, 1H-NMR, EA, and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic system, space group P21/n with α= 11.300(2), b = 12.771(3), c = 12.826(3) ?, β = 96.55(3)o, V = 1839.0(6) ?3, Z = 4, Dc = 1.296 g/cm3, μ(MoKa) = 0.71073 mm-1, F(000) = 744, R = 0.0981 and wR = 0.1994. X-ray diffraction result shows that the torsion angles of N(1)–C(2)– C(3)–C(4) and C(2)–C(3)–C(4)–C(8) are 178.9(3)° and –130.3(3)°, respectively. All rings in the title compound are non-planar. The bioassay results indicate that the title compound has good fungicidal activity, good antivirus activity against tobacco mosaic virus and certain extent of insecticidal activity against Mythimna separata.
基金funded in part by the NNSFC (Nos. 20872071, 20672062 and 20911120069)the NSF of Tianjin (10JCZDJC17500)+3 种基金the National Key Project for Basic Research (2010CB126105)the Foundation of Key Laboratory of Pesticide Chemistry and Application, Ministry of Agriculture (MOA) (No. MOAPCA200903)the Russian Foundation for Basic Research (grant numbers RFBR 08-03-00376a and RFBR/NNSF 08-03-92208a)the Foundation of Achievements Transformation and Spreading of Tianjin Agricultural Science and Technology (No. 201002250)
文摘The title compound N-tert-butyl-N-(4-methyl-1,2,3-thiadiazole)-5-yl-N'-(4-me-thyl-1,2,3-thiadiazole)-5-formyl-N'-3,5-dichloropyrid-2-yl-diacylhydrazines (C18H17Cl2N7O3S2, Mr = 514.41) has been synthesized by the reaction of N-tert-butyl-N'-3,6-dichloropyridine-2-formyl hydrazine with 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride and triethylamine, and its structure was characterized by 1H NMR, HR MS, and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group C2/c with a = 27.726(8), b = 11.045(3), c = 14.507(4)A, β = 96.758(4)°, Z = 8, V = 4412(2) A^3, Dc = 1.549 g/cm^3, μ = 0.521 mm^-1, F(000) = 2112, R = 0.0405 and wR = 0.1153. X-ray analysis indicates that all rings are non-planar in this molecule. The bioassay results indicate that both the title compound and the positive control RH-5992 have weak fungicide activities, while the title compound has good insecticidal activity against Plutella xylostella L. and no insecticidal activity against Culex pipiens pallens.
基金supported by the Education Office of Henan and Anhui Provinces (2009A150020 and KJ2008B178)
文摘A planar transition metal complex Cu(L)2 (L = (E)-benzyl-2-(4-nitrobenzylidene)-hydrazinecarbodithioate) has been prepared and determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system,space group P21/c with a = 6.7101(11),b = 16.952(3),c = 13.962(3) ,β = 92.458(4)°,V = 1586.7(5) 3,Z = 4,Mr = 724.33,Dc = 1.516 g·m-3,μ = 0.998 mm-1,F(000) = 742,S = 1.021,R = 0.0634 and wR = 0.1077 for 813 observed reflections with Ⅰ〉 2σ(Ⅰ) and 205 parameters. In the molecular structure of the title complex,the copper atom exhibits a slightly distorted square-planar geometry in which the basal plane is defined by two N and two S atoms from two bidentate ligands. The complex was evaluated for its antitumor activity against two kinds of cell lines (MKN45 and HepG2) by MTT method. The preliminary bioassay indicates that the complex exhibits weak antitumor activity.
基金funded by Zhejiang Provincial Science Foundation of China(No.LY16C140007)
文摘The title compound 5-chloro-2-(((5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)- 4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)thiazole (C17H12ClF3N6S2) was synthesized, and its structure was confirmed by 1H NMR, 13C NMR, HRMS and X-ray diffraction. It crystallizes in the triclinic system, space group P with a = 8.214(5), b = 10.188(6), c = 12.378(7) , α = 81.679(8), β = 87.994(8), γ = 70.351(8)°, Dc = 1.572 g/cm3, Z = 2, V = 965.2(9) ?3, the final R = 0.0591 and wR = 0.1113 for 3005 observed reflections with I 〉 2σ(I). The preliminary biological test shows that the title compound possesses good herbicidal activities (80%) against rape at 200 μg/mL.
基金funded in part by the NNSFC (20872071), the NSF of Tianjin (10JCZDJC17500)the National Key Project for Basic Research (2010CB126105)+2 种基金National Key Technology Research and Development Program (2011BAE06B02 and 2011BAE06B05)the Foundation of Achievements Transformation and Application of Tianjin Agricultural Science and Technology (201002250)Tianjin Key Technology Research and Development Program (11ZCGYNC00100)
文摘The title compound N-(tert-butyl)-N'-(2-(4-chlorophenyl)acetyl)-5-methyl-1,2,3-thiadiazole-4-carbohydrazide (C16H19ClN4NaO2S, Mr = 366.86) has been synthesized, and its structure was characterized by IR, 1H NMR, H RMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to triclinic, space group Pī with a = 8.464(2), b = 10.192(2), c = 11.757(2), α = 68.48(3), β = 76.31(3), γ = 80.86(3)°, Z = 2, V = 2024.6(10) 3, Dc = 1.333 g/cm3, μ = 0.339 mm-1, F(000) = 384, R = 0.0450 and wR (Ⅰ 〉 2σ(Ⅰ)) = 0.1234. X-ray analysis indicates one N-H…N intermolecular hydrogen bond and no π-π stacking interactions are observed in this crystal structure. The preliminary biological test shows that the title compound has fungicidal activity and antivirus activities against tobacco mosaic virus.
基金the National Natural Science Foundation of China(Nos.20432010 and 20602021)
文摘2-Chloro-N-{2-fluoro-5-[N-(phenylsulfonyl)phenylsulfonamido]phenyl}benzamide was synthesized and its crystal structure was also determined by X-ray single-crystal diffraction. The title compound(C25H18ClFN2O5S2) belongs to monoclinic, space group P21/n with a=0.7377(3) nm, b=1.2036(5) nm, c=2.6846(11) nm, β=90.895(9)°, V=2.3833(16) nm3, Mr=544.98, Z=4, Dc=1.519 g/cm3, μ=0.385 mm–1, F(000)=1120, R1=0.0632, and wR2=0.1438. Its crystal structure belongs to a novel class that has not been reported yet, and its preliminary herbicidal activity was also tested. Its inhibition rate to seedling growth of barnyard grass reaches 15.1% at 100 μg/mL.
基金financially sponsored by Municipal Human Resources Development Program for Outstanding Young Talents in Medical and Health Sciences in Shanghai(2017YQ048)China Postdoctoral Science Foundation(2017M610278)+1 种基金National Nature Science Foundation of China(No.81730102)Shanghai Rising-Star Program(16QB1403800)
文摘The crystal structure of the natural terpene derivative(2,4-dihydroxy-3,6-dimethoxyphenyl)((1 R,2 S,3 S,4 R,7 R)-7-isopropyl-5-methyl-3-phenylbicyclo[2.2.2]oct-5-en-2-yl)-methanone was determined by single-crystal X-ray diffraction method. The compound crystallizes in triclinic,space group P21/c with a = 16.1444(9), b = 16.5294(9), c = 19.7875(11) ?, V = 5280.4(5) ?3, Z = 4,Dc = 1.209 g/cm;, F(000) = 2064, μ(Cu Kα) = 0.675 mm-1, S = 1.069, R = 0.0520 and wR(I > 2σ(I))= 0.1392. The spiro structure constructed by Diels-Alder reaction was highly symmetric. In addition,the title compound showed inhibitory activities against cancer cell line with varied potencies.
基金financially sponsored by the Natural Science Foundation of Hebei Province(No.B2015208134)
文摘A derivative of Brevianamide F,(3 S,8 a R)-3-((1-allyl-1 H-3-indolyl)methyl)-hexahy-dropyrrolo[1,2-a]pyrazine-1,4-dione, was synthesized and characterized by 1 H NMR, 13 C NMR and confirmed by X-ray crystal structure analysis. This compound crystallizes in orthorhombic system, space group P212121 with a = 9.59590(10), b = 12.70430(10), c = 14.5425(2) ?, V = 1772.86(3) ?3, Z = 4, μ(CuK α) = 0.712 mm-1, Dc = 1.279 g/cm3, 16019 reflections measured(9.24 o≤2θ≤147.28°), 3524 unique(Rint = 0.0309, Rsigma = 0.0175) which were used in all calculations. The final R = 0.0567(I > 2σ(I)) and w R = 0.1411(all data). The structure exhibits intermolecular hydrogen bonds typed O–H…O, leading to the formation of one-dimensional chains. The title compound was tested for inhibitory activity toward B-16, C6, RM-1 and BV-2 cancer cell lines.
基金Supported by Natural Science Foundation of Hunan Province(No.2016JJ4008)the Innovation Platform Open Fund Project of Hunan Provincial Education Department of China(No.16K011)+1 种基金the Open Fund Project of Key Laboratory of Functional Organometallic Materials of Hengyang Normal University(Nos.GN16k01,GN16K03)the Scientific and Technological Projects of Hengyang(No.2016KJ04)
文摘2-Oxo-butyric acid salicylacylhydrazone dibenzyltin(IV) complexes 1 {[o-OHC6H4(O)C=N-N=C(Et)COO](CH3OH)[(C6H5CH2)2Sn]}2 and 2 {[o-OH-C6H4(O)C=N-N=C(Et)-COO](CH3OH)[(2,4-Cl2C6H3CH2)2Sn]}2 have been synthesized. The complexes were characterized by IR, 1H, 13C and 119Sn NMR spectra, elemental analysis and thermal stability analysis, and the crystal structures were determined by X-ray diffraction. The crystal of complex 1 belongs to triclinic system, space group P1 with a = 8.9121(6), b = 10.3875(7), c = 14.5658(10) ?, α = 89.534(5), β = 86.790(5), γ = 70.103(6)°, Z = 1, V = 1265.85(15) ?3, Dc = 1.488 Mg·m^(-3), m(Mo Kα) = 1.047 mm-1, F(000) = 576, R = 0.0466 and w R = 0.1054. The crystal of complex 2 belongs to monoclinic system, space group P21/n, a = 12.7165(10), b = 17.8466(14), c = 12.8538(10) ?, β = 95.1310(10)°, Z = 2, V = 2905.4(4) ?~3, Dc = 1.612 Mg·m^(-3), m(Mo Kα) = 1.286 mm-1, F(000) = 1408, R = 0.0369 and w R = 0.0958. In vitro antitumor activities of both complexes were evaluated by the 3-(4,5-dimethylthiazoly-2-yl)-2,5-diphenyltetrazolium bromide(MTT) assay against three human cancer cell lines(NCI-H460, HepG2, MCF7) and one human cell line(HL7702). Two complexes exhibited strong antitumor activity, and then they were expected after further chemical optimization of candidate compounds as anti-cancer drugs. The interaction between complexes and calf thymus DNA were studied by EB fluorescent probe. The interactions of the two complexes with calf thymus DNA were intercalation.
基金financially supported by the Science and Technology Planning Project of Hunan Province2015GK3037)the Scientific Research Fund of Hunan Provincial Education Department(14A058,13A030)
文摘The title compound 2-(4-chlorophenyl)-1,3-dimethyl-2,3-dihydro-1H-perimidine(C(19)H(17)ClN2) was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic system,space group Pnma with a = 11.385(2), b = 12.170(2), c = 11.210(2)A, V = 1553.2(5)A^3, Z = 4, Dc =1.321 g/cm^3, m(Mo-Ka) = 0.244 mm^-1, F(000) = 648, S = 1.309, R = 0.0400 and w R(I 〉 2s(I)) =0.1065. X-ray diffraction results showed that the molecular structure is highly symmetric and the new-formed N-heterocyclic ring is non-planar. In addition, the biological experiment showed that the title compound showed inhibitory activities against fungi with varied potencies.
基金Supported by the Natural Science Foundation of Hunan Province(No.13JJ3112)Scientific&Technological Projects of Hunan Province(Nos.2013TZ2025,2014NK3086,2014FJ3060)+2 种基金the Open Fund Project of Key Laboratory of Functional Organometallic Materials of Hengyang Normal University(Nos.13K105,14K014,13K01-05,GN14K01)Aid Programs for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,the Key Discipline of Hunan Province,the Scientific Research Fund of Hunan Provincial Education Department of China(No.15C0199,15C0200,14C0171,14C0168)the Science Foundation of Hengyang Normal University of China(No.12C45)
文摘Bis(tricyclohexyltin) pimelicarboxylate, [(CH2)5(CO2SnCy3)2] (1), has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elemental analysis and X-ray diffraction. Complex 1 crystallizes in triclinic space group Pi with a = 11.569(3), b = 12.0419(2), c = 17.3988(4) A, α = 81.4310(10), β = 79.8270(10), ), = 69.7060(10)°, V = 2227.60(9) A3, Z = 2, C43H7604Sn2, Mr = 894.42, Dc = 1.333 g.cm-3, μ = 1.157 mm-1, F(000) = 932, GOOF = 1.339, the final R = 0.0452 and wR = 0.1333 for 6709 observed reflections (1〉 2σ(I). Complex 1 shows discrete dimeric structures and the tin atoms have a distorted tetrahedral geometry. The 1D chain structure of complex 1 is formed by intermolecular Sn…O interactions. Complex 1 displays good thermal stability under 553 K and has selective antibacterial property. Complex 1 is strong in vitro anti-tumor activity against five human tumor cell lines, Colo205, HepG2, MCF-7, Hela and NCI-H460, and is significantly higher than that in the clinical use of carboplatin.
基金This research was supported by the National Basic Research Program of China (2003CB114400) National Natural Science Foundation of China (20372023)
文摘The title compound, 3-[2-(4-fluoro-phenyl)-ethyl]-5-methyl-4-hydroxyl-4-methyl- 7-methylsulfanyl-3,4-dihydro-pyrido[4,3-d]pyrimidine-8-carbonitrile, has been prepared and detemined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 6.8754(8), b = 10.2617(12), c = 13.3491(16) A, α = 93.163(2), β = 96.704(2), γ = 102.421(2)°, V= 910.35(19)A^3, Z= 2, Mr= 370.44, Dc= 1.351 g/cm^3,μ = 0.203 mm^-1,F(000) = 388, the final R = 0.0573 and wR = 0.1497. X-ray analysis reveals that the pyridine and pyrimidine rings are almost coplanar.
基金Supported by NNSFC (20302002 and 20872046)the SRF for ROCS, SEM (No. [2007] 1108)
文摘The crystal structure of the title compound (C18H18N4O, Mr = 306.36) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with α = 4.783(0), b = 13.577(1), c = 13.830(1) A, α = 63.581(2), β = 88.326(2), γ = 86.161(2)°, V= 802.5(1) A3, Z= 2, Dc = 1.268 g/cm^3, F(000) = 324, μ(MoKa) = 0.082 mm^-1, the final R = 0.0497 and wR = 0.1199 for 3094 observed reflections (I 〉 2σ(I)). The dihedral angles between the phenyl (C(1)-C(4)-(6)) and triazole, the phenyl (C(13)-C(15)-C(18)) and triazole, and the two phenyl rings are 7.9(1), 69.9(1) and 67.8(1)°, respectively. Strong C-H…π interaction joins molecules into a chain along the c axis and contributes to the stability of the structure. Preliminary bioassay results show that the title compound possesses excellent and selective fungicidal activity against Colletotrichum gossypii but displays moderate to weak insecticidal activity against aphides.