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Synthesis, Crystal Structure and Biological Activity of 2-((2,2-Dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl)acetamide
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作者 霍静倩 马刘勇 +4 位作者 张哲 范志金 张金林 Tetyana Beryozkina Vasiliy A.Bakulev 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第7期1011-1018,共8页
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
关键词 benzofuran pyrazole furan crystal structure biological activity
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Synthesis,Crystal Structure and Biological Activity of N-(2,6-Difluorobenzoyl)-N'-[5-(4-trifluoromethyl-phenyl)-1,3,4-thiadiazol-2-yl]ure 被引量:4
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作者 邵宇 杨平 +2 位作者 李世荣 王发松 胡卫兵 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第6期848-852,共5页
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
关键词 1 3 4-thiadiazole aroylurea SYNTHESIS crystal structure biological activity
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Synthesis, Crystal Structure and Biological Activity of a Novel Amino Acid Salt (HGly)_4[HPMo_(12)O_(40) ]_2·22H_2O 被引量:4
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作者 HAN Zheng-bo +2 位作者 CHANG Ya-ping 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2003年第1期15-19,共5页
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
关键词 POLYOXOMETALATE GLY crystal structure biological activity
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Synthesis,Crystal Structure and Biological Activity of 2-(1-(3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)-N-isopropyl-1,3-thiazole-4-carboxamide 被引量:3
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作者 LI Feng-Yun ZHU Yu-Jiea +9 位作者 FAN Zhi-Jin XU Jing-Hua GUO Xiao-Feng ZONG Guang-Ning SONG Hai-Bin CHEN Lai SONG Yin-Qi QIAN Xiao-Lin MA Liu-Yong WANG Jia-Ran 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第5期659-666,共8页
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
关键词 PYRAZOLE THIAZOLE crystal structure biological activity
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Synthesis, Crystal Structure and Biological Activity of 1,5-Bis(4-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5-yl)pentane-1,5-dione 被引量:4
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作者 毛武涛 国丹丹 +7 位作者 范志金 谷希树 宋海斌 王盾 范谦 Kalinina Tatiana Yury Yu.Morzherin Vasiliy A.Bakulev 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第3期357-362,共6页
The title compound 1,5-bis(4-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5-yl)-pentane-1,5-dione (C22H22N2O4S, Mr=410.49) has been synthesized by the reaction of 4-methyl-1,2,3-thiadiazole-5-carbaldehyde with 4-... The title compound 1,5-bis(4-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5-yl)-pentane-1,5-dione (C22H22N2O4S, Mr=410.49) has been synthesized by the reaction of 4-methyl-1,2,3-thiadiazole-5-carbaldehyde with 4-methoxyacetophenone, and its structure was characterized by IR, 1H NMR, H RMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group P21/c with a=11.159(3), b=9.002(3), c=20.192(6), β=93.393(5)°, Z=4, V=2024.6(10) 3 , Dc=1.347 g/cm3 , μ=0.191 mm-1 , F(000)=864, R=0.0333 and wR (I〉2σ (I))=0.0840. In this molecule, the 1,2,3-thiadiazol ring is nearly vertical with both phenyl rings, and intermolecular weak hydrogen bonds of C-H…O and C-H…N types together with π-π stacking interactions and interactions between S(1)…N(2) are observed. The above three kinds of interactions extend the molecules into a two-dimensional layer framework. The preliminary biological test showed that the title compound had fungicidal activity. 展开更多
关键词 X-ray diffraction crystal structure SYNTHESIS 1 2 3-thiadiazole fungicidal activity
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Synthesis,Crystal Structure and Biological Activity of 2-(Anthracen-9-yl)-5-p-tolyl-1,3,4-oxadiazole 被引量:2
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作者 李新伟 何道航 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第3期367-372,共6页
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
关键词 1 3 4-oxadiazole crystal structure SYNTHESIS biological activity
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Synthesis,Crystal Structure,DFT Studies and Biological Activity of a Novel Schiff Base Containing Triazolo[4,3-a]pyridine Moiety 被引量:5
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作者 沈钟华 石延霞 +6 位作者 杨明艳 孙召慧 翁建全 谭成侠 刘幸海 李宝聚 赵卫光 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第3期457-464,共8页
The novel Schiff base(E)-8-chloro-NA-(4-(dimethylamino)benzylidene)-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The co... The novel Schiff base(E)-8-chloro-NA-(4-(dimethylamino)benzylidene)-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P2_1/c with a = 7.091(2),b = 10.750(3),c = 21.380(6) A,β = 96.299(6)°,V = 1619.7(8) A^3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici(Enjoji) Yamamoto. 展开更多
关键词 1 2 4-triazolo[4 3-a]pyridine hydrazine synthesis crystal structure theoretical calculation antifungal activity
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Synthesis,Crystal Structure and Biological Activity of N-cyanosulfoximine Derivative Containing 1,2,3-Thiadiazole 被引量:2
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作者 毛武涛 宗广宁 +8 位作者 范志金 李凤云 宋海斌 李娟娟 Kalinina A.Tatiana Khazhieva Inna Lugovik Ksenia Morzherin Yu.Yury Belskaya P.Nataliya 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第9期1428-1433,共6页
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
关键词 1 2 3-thiadiazole SULFOXIMINE crystal structure SYNTHESIS biological activity
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Synthesis, Crystal Structure and Biological Activity of 2-(3,4-Dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate 被引量:2
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作者 ZONG Guang-Ning LI Feng-Yun +7 位作者 FAN Zhi-Jin MAO Wu-Tao SONG Hai-Bin CHEN Lai ZHU Yu-Jie XU Jing-Hua SONG Yin-Qi WANG Jia-Ran 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第6期871-878,共8页
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
关键词 ISOTHIAZOLE 4 5-dihydrothiazole SYNTHESIS crystal structure biological activity
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Synthesis, Crystal Structure and Biological Activity of Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-methyl-1,2,3-thiadi azol-5-yl)pyridine-3,5-dicarboxylate 被引量:2
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作者 李娟娟 华学文 +9 位作者 范志金 姬晓恬 宗广宁 李凤云 黄云 宋海滨 刘超伦 Yury Yu. Morzherin Nataliya P. Belskaya Vasiliy A. Bakulev 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2014年第4期535-543,共9页
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
关键词 1 4-DIHYDROPYRIDINE 1 2 3-thiadiazole crystal structure biological activity
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Synthesis,Crystal Structure and Biological Activity of N-tert-butyl-N-(4-methyl-1,2,3-thiadiazole)-5-yl-N’-(4-methyl-1,2,3-thiadiazole)-5-formyl-N’-3,5-dichloropyridin-2-yl-diacylhydrazine 被引量:2
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作者 王唤 付一峰 +5 位作者 范志金 宋海斌 吴青君 张友军 Belskaya N.P. Bakulev V.A. 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第3期412-416,共5页
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
关键词 crystal structure 1 2 3-thiadiazole SYNTHESIS biological activity
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Synthesis,Crystal Structure and Biological Activity of a Planar Copper Complex Derived from S-benzyldithiocarbazate 被引量:2
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作者 仇晓阳 朱美安 +2 位作者 刘瑛 丁秀云 张平 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第10期1557-1561,共5页
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
关键词 copper(II) complex Schiff base crystal structure biological activity
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Synthesis, Crystal Structure and Biological Activity of 2-Chloro-5-(((5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)thiazole 被引量:1
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作者 沈钟华 翟志文 +3 位作者 孙召慧 翁建全 谭成侠 刘幸海 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第7期1137-1141,共5页
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
关键词 pyrazole SYNTHESIS crystal structure biological activities heterocycles
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Synthesis, Crystal Structure and Biological Activity of N-(tert-butyl)-N'-(2-(4-chlorophenyl)acetyl)-5-methyl-1,2,3-thiadiazole-4-carbohydrazide 被引量:1
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作者 王盾 毛武涛 +9 位作者 范志金 李娟娟 黄云 宋海斌 范谦 Tatiana A. Kalinina Glukhareva Tatiana Morzherin Yury Yur'evich Belskaya N. Pavlovna Bakulev V. Alekseevich 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第5期673-678,共6页
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
关键词 X-ray diffraction crystal structure SYNTHESIS 1 2 3-thiadiazole biological activity
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Synthesis, Crystal Structure and Biological Activity of 2-Chloro-N-{2-fluoro-5-[N-(phenylsulfonyl) phenyl-sulfonamido]phenyl}benzamide
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作者 LI Wen-ming WANG Jian-guo LI Zheng-ming SONG Hai-bin 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2008年第3期295-298,共4页
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
关键词 X-ray diffraction crystal structure SYNTHESIS biological activity
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Synthesis, Crystal Structure and Biological Activity of(3S,8a R)-3-((1-Allyl-1H-3-indolyl)methyl)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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作者 YANG Yi-Hua YONG Kai-Li +2 位作者 LU Qian MIAO Xu-Guang LIU Shou-Xin 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第12期2077-2082,共6页
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
关键词 brevianamide F crystal structure SYNTHESIS biological activity
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Synthesis,Crystal Structure and Biological Activity of(2,4-Dihydroxy-3,6-dimethoxyphenyl)-((1R,2S,3S,4R,7R)-7-isopropyl-5-methyl-3-phenylbicyclo[2.2.2]-oct-5-en-2-yl)methanone
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作者 孙振亮 杜鹏 +6 位作者 严雪冰 李豪 黄林生 屈潇 孔程 吕志良 秦环龙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第11期1718-1722,共5页
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
关键词 MONOTERPENE total synthesis crystal structure biological activity
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Microwave Assistant Synthesis,Crystal Structure and Biological Activity of 1-(2-Fluorobenzyl)-3-methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one
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作者 雷超 申屠超 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第11期1659-1664,共6页
The title compound 1-(2-fluorobenzyl)-3-methoxy-4-methyl-lH-1,2,4-triazol- 5(4H)-one (CI1HI2FN302) was synthesized, and its structure was confirmed by 1H NMR, IR, MS, elemental analysis and X-ray diffraction. It... The title compound 1-(2-fluorobenzyl)-3-methoxy-4-methyl-lH-1,2,4-triazol- 5(4H)-one (CI1HI2FN302) was synthesized, and its structure was confirmed by 1H NMR, IR, MS, elemental analysis and X-ray diffraction. It crystallizes in the monoclinic system, space group Pi with a = 6.919(3), b = 8.525(4), c = 9.811(4) A, a = 84.22(2), β = 71.028(19), γ = 86.10(2)°, Dc = 1.448 g/cm3, Z = 2, V= 544.2(4) A3, F(000) = 248, the final R = 0.0379 and WR = 0.0913 for 1709 observed reflections with I〉 2σ(I). The preliminary biological test shows that the title compound shows weak inhibitory activities against Phytophthora infestans, Botrytis cinerea, Corynespora cassiicola, Rhizoctonia solani and Pythium ultimum. 展开更多
关键词 1 2 4-TRIAZOLE SYNTHESIS crystal structure fungicidal activities
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Synthesis, Crystal Structure and Biological Activity of 5-(2-Methylphenyl)-1,3,4-oxadiazol-2(3H)-one Derivatives
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作者 陈敏 杨春龙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第2期189-196,共8页
3-Methyl-5-(2-methylphenyl)-1,3,4-oxadiazol-2(3H)-one (6) and N,N-diethyl-2-(2- methylbenzoyl)-hydrazinecarboxamide (7) were designed and synthesized from 5-(2-methyl- phenyl)- 1,3,4-oxadiazol-2(3H)-one ... 3-Methyl-5-(2-methylphenyl)-1,3,4-oxadiazol-2(3H)-one (6) and N,N-diethyl-2-(2- methylbenzoyl)-hydrazinecarboxamide (7) were designed and synthesized from 5-(2-methyl- phenyl)- 1,3,4-oxadiazol-2(3H)-one (5) by substituting and ring-opening, respectively. The target compounds were confirmed by IR, JH NMR spectroscopy, MS, elemental analysis and single-crystal X-ray diffraction. Compound 6 (Cl0Hl0N202, Mr = 190.20) crystallizes in the triclinic system, space group P1 with a = 7.4645(16), b = 10.868(2), c = 12.970(3) A, α= 110.542(2), β= 98.142(2), γ= 99.766(2)°, V = 947.7(3) A3, Z = 4, F(000) = 400, Dc = 1.333 g/cm3, μ = 0.095 mm-1, the final R = 0.0550 and wR = 0.1483 for 2956 observed reflections with I〉 2σ(1). Compound 7 (C13HI9N302, Mr = 249.31) crystallizes in the monoclinic system, space group C2/e with a = 18.926(3), b = 12.1853(17), e = 14.740(2) A, fl = 125.6380(10)~, V= 2762.7(7) A3, Z = 8, F(000) = 1072, Dc = 1.199 g/cm3,μ = 0.083 mm-1, the final R = 0.0554 and wR = 0.1468 for 2395 observed reflections with I 〉 2σ(I). The preliminary bioassay results indicate that compound 6 exhibits notable fungicidal activities against Fusarium graminearum, Botrytis cinerea, Rhizoctonia cerealis and Colletotrichum capsici at the concentration of 100 μg/mL. 展开更多
关键词 OXADIAZOLE hydrazinecarboxamide SYNTHESIS crystal structure fungicidal activity
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Synthesis, Crystal Structure and Biological Activity of 1-(β-D-Glucopyranosyl)-3-amino-5-methyl-1H-1,2,4-triazole
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作者 杨春龙 王先锋 +2 位作者 金振鹏 孟范贵 徐水平 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第4期471-476,共6页
The title compound 1-(β-D-glucopyranosyl)-3-amino-5-methyl- 1H- 1,2,4-triazole was synthesized and characterized by IR, 1H-NMR and elemental analysis. Its single crystals of 2H2O adduct suitable for X-ray analysis ... The title compound 1-(β-D-glucopyranosyl)-3-amino-5-methyl- 1H- 1,2,4-triazole was synthesized and characterized by IR, 1H-NMR and elemental analysis. Its single crystals of 2H2O adduct suitable for X-ray analysis were obtained by the slow evaporation of a H2O solution and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space group P212121 with a = 7.7490(15), b = 10.424(2), c = 17.447(4) A^°, V = 1409.3(5) A^°^3, Z= 4, C9H20N4O7, Mr = 296.29, Dc = 1.396 g/cm^3,μ = 0.120 mm^-1, S = 1.007, F(000) = 632, R = 0.0686 and wR = 0.1560 for 1217 observed reflections with I 〉 20(I). The title molecules are linked through intermolecular hydrogen bonds to form two 1-D chain structures, and such adjacent chains are further linked by intermolecular hydrogen bonds and H2O bridges to form a 3-D supramolecular network structure. The preliminary bioassay results showed that the title compound exhibits fungicidal activities against Gibberella zeae and Colletotrichum orbiculare. 展开更多
关键词 D-GLUCOSE TRIAZOLE SYNTHESIS crystal structure biologieal activity
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