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A Y(Ⅲ)-organic Coordination Polymer Constructed from 2-(Pyridine-4-yl)-1H-imidazole-4,5-dicarboxylate and Oxalate Ligands: Structure and Luminescent Property
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作者 郭向广 吴小园 +4 位作者 张其凯 杨文斌 林琅 余荣民 卢灿忠 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第1期57-62,共6页
A novel compound, {[Y(HPIDC)(OX)1/2(H2O)]·2H2O}n (1, H3PIDC = 2-(pyridin-4- yl)-1H-imidazole-4,5-dicarboxylic acid, H2OX = oxalic acid), has been synthesized under hydrothermal conditions and characteri... A novel compound, {[Y(HPIDC)(OX)1/2(H2O)]·2H2O}n (1, H3PIDC = 2-(pyridin-4- yl)-1H-imidazole-4,5-dicarboxylic acid, H2OX = oxalic acid), has been synthesized under hydrothermal conditions and characterized by thermal analysis (TGA), powder X-ray diffraction (PXRD), and single-crystal X-ray diffraction. Complex 1 crystallizes in monoclinic space group P21/c with a = 8.342(8), b = 14.61(1), c = 11.487(1), β = 90.78(9)°, V = 1400.4(2)3, Z = 4, C11H11N3O9Y, Mr = 418.14, Dc = 1.983 g/cm3, F(000) = 836, Rint = 0.0509, T = 293(2) K, μ = 4.240 mm-1, the final R = 0.0477 and wR = 0.1125 for 2770 observed reflections with I 2σ(I). Compound 1 exhibits a 3D framework and generates the 1D open channels filled with free water molecules. The structure of 1 can be rationalized as a diamondoid network when the atom yttrium is regarded as a 4-connected node linking four surrounding yttrium atoms. The luminescent property of compound 1 is also investigated. 展开更多
关键词 Y(Ⅲ) coordination polymer hydrothermal synthesis 2-(pyridin-4-yl)-1h-imidazole-4 5-dicarboxylic acid diamondiod network luminescence
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A One-dimensional Cd(Ⅱ)Coordination Polymer Constructed from 1,4-Benzene-dicarboxylic Acid and 3-(2,6-Di(pyrazin-2-yl)pyridin-4-yl)-1H-indole:Synthesis,Structure and Photoluminescence 被引量:2
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作者 谢玲 卢丽萍 朱苗力 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第10期1606-1614,共9页
A new coordination polymer {[Cd(C_(21)H_(14)N_6)(C_8H_4O_4)]·H_2O}_n(1) was synthesized by an elaborate design via the reaction of 3-(2,6-di(pyrazin-2-yl)pyridin-4-yl)-1H-indole(bppi),1,4-benzene-... A new coordination polymer {[Cd(C_(21)H_(14)N_6)(C_8H_4O_4)]·H_2O}_n(1) was synthesized by an elaborate design via the reaction of 3-(2,6-di(pyrazin-2-yl)pyridin-4-yl)-1H-indole(bppi),1,4-benzene-dicarboxylic acid(H2bdc) and cadmium(Ⅱ) nitrate in CH_3OH/H_2O mixed solvents. Complex 1 crystallizes in orthorhombic,space group Ccca with a = 20.012(4),b = 31.881(6),c = 19.808(4) ?,V = 12638(4) ?~3,Z = 16,C_(29)H_(20)CdN_6O_5,M_r = 644.91,D_c = 1.356 g·cm^(-3),μ = 0.735 mm^(-1),F(000) = 5184,GOOF = 1.046,the final R = 0.0405 and wR = 0.1063 for 6870 observed reflections(I 〉 2σ(I)). The Cd(Ⅱ) centre is hepta-coordinated by three N and four O atoms from one bppi terminal ligand and two bdc2– ligands,respectively,displaying a capped trigonal prism geometry. Structure extension gives coordination polymeric chains,in which the bdc2– linkers connect Cd(Ⅱ) cations into a one-dimensional(1D) coordination polymer along the c axis,giving zigzag chains with the Cd···Cd separation of 11.178(1) ?. The adjacent bppi terminal ligands in the chains are anti-periplanar conformation. The three-dimensional(3D) structure is stabilized by π···π stacking and hydrogen-bonding interactions to form a supramolecular self-penetrating network with 1D channels. In 1,there are voids 2999.7 ?~3 with 23.7% of per unit cell volume. Thermal analysis indicates that the framework of 1 is stable until 651 K and the photoluminescence of 1 in the solid shows very weak fluorescence at 382 and 560 nm upon excitation at 310 nm. 展开更多
关键词 1 4-benzenedicarboxylic acid 3-(2 6-di(pyrazin-2-yl)pyridin-4-yl)-1H-indole one-dimensional cadmium(Ⅱ) coordination polymer π···π stacking interactions photoluminescence
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Aromatic Multicarboxylate Ligands Tuned One-and Three-dimensional Zn(Ⅱ) Coordination Polymers Based on 3-(1H-pyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole
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作者 王玉芳 王利亚 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第8期1329-1336,共8页
Two aromatic multicarboxylate ligands tuned Zn(Ⅱ) coordination polymers, namely, {[Zn0.5(H2L)(tp)0.5(H2O)]H2O}n(1) and {[Zn2(HL)(btc)(H2O)]H2O}n(2)(H2L = 3-(1 Hpyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole, H2tp = te... Two aromatic multicarboxylate ligands tuned Zn(Ⅱ) coordination polymers, namely, {[Zn0.5(H2L)(tp)0.5(H2O)]H2O}n(1) and {[Zn2(HL)(btc)(H2O)]H2O}n(2)(H2L = 3-(1 Hpyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole, H2tp = terephthalic acid;H3 btc = 1,3,5-benzenetricarboxylic) have been synthesized. Their structures were characterized by single-crystal X-ray diffraction analysis, elemental analyses and infrared spectra. Compound 1 possesses a one-dimensional chain structure and is finally extended into a three-dimensional supramolecular architecture though hydrogen bonding interactions. Compound 2 shows a three-dimensional framework. Meanwhile, compounds 1 and 2 exhibit luminescent emission in the solid, and can be investigated as potential luminescent materials. 展开更多
关键词 coordination polymer 3-(1H-pyrazol-4-yl)-5-(pyridin-3-yl)-1 2 4-triazole AROMATIC multicarboxylate luminescence
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Synthesis, Crystal Structure and Antitumor Activity of (E)-4-tert-Butyl-N-(2,4-dichlorobenzylidene)-5-(1,2,4-triazol-1-yl)-thiazol-2-amine 被引量:5
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作者 胡艾希 覃智 +1 位作者 叶姣 夏曙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第11期1680-1683,共4页
The title compound (E)-4-tert-butyl-N-(2,4-dichlorobenzylidene)-5-(1,2,4-triazol-1-yl)-thiazol-2-amine was synthesized by the reaction of 4-tert-butyl-5-(1,2,4-triazol-1-yl)-thiazol-2-amine with 2,4-dichlorobe... The title compound (E)-4-tert-butyl-N-(2,4-dichlorobenzylidene)-5-(1,2,4-triazol-1-yl)-thiazol-2-amine was synthesized by the reaction of 4-tert-butyl-5-(1,2,4-triazol-1-yl)-thiazol-2-amine with 2,4-dichlorobenzaldehyde, and its crystal structure was determined by singlecrystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 7.9748(4), b = 10.1803(5), c = 11.4603(6), α = 102.882(1), β = 100.253(1), γ = 104.457(1)°, V = 850.95(7)3, Z = 2, F(000) = 392, C16H15Cl2N5S, Mr = 380.29, Dc = 1.484 g/cm3, S = 1.095, μ = 0.512 mm-1, the final R = 0.0301 and wR = 0.0965 for 3334 observed reflections (I 〉 2σ(I)). The preliminary antitumor activity shows that for the title compound the IC50 of Hela is 0.175 μmol/mL and that of Bel7402 is 0.156 μmol/mL. 展开更多
关键词 (E)-4-tert-butyl-N-(2 4-dichorobenzylidene)-5-(1 2 4-triazl-1-yl)-thiazol-2-amine crystal structure synthesis antitumor activity
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Synthesis and Crystal Structure of Trans-4-[(5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyleneamino]-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 被引量:4
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作者 孙凤梅 田孟魁 +1 位作者 杨靖华 连照勋 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第7期789-792,共4页
The title compound trans-4-[(5-(2,4-dichlorophenoxy)-3-methyl- 1-phenyl-1H-pyrazol-4-yl)methyleneamino]- 1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 (C28H23Cl2N5O2, Mr = 532.41) has been synthesized and its... The title compound trans-4-[(5-(2,4-dichlorophenoxy)-3-methyl- 1-phenyl-1H-pyrazol-4-yl)methyleneamino]- 1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 (C28H23Cl2N5O2, Mr = 532.41) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1- with a = 8.9438(4), b = 11.6065(5), c = 14.2215(6)A, α = 112.566(1), β = 92.324(2), γ = 102.91(1)°, V= 1315.65(10) A^3, Z = 2, Dc = 1.344 g/cm^3,μ(MoKa) = 0.282 mm^-1, λ = 0.71073 A, F(000) = 552, the final R = 0.0587 and wR = 0.1578 for 5071 observed reflections (I 〉 2σ(I)). X-ray analysis reveals that the product is a thermodynamically stable trans isomer. Intra- and intermolecular C( 12)-H(12)…O(1) and C(28)-H(28)...O(1)# 1 hydrogen bonds were observed in the title compound. 展开更多
关键词 trans-4-[ 5-(2 4-dichlorophenoxy)-3-methyl- 1-phenyl- 1H-pyrazol-4-yl)methylene amino]-1 5-dimethyl-2-phenyl-1 2-dihydropyrazol-3-one synthesis crystal structure
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An efficient synthesis of 2,2-bis(1H-indol-3-yl)-2H-acenaphthen-1-one catalyzed by recyclable solid superacid SO_4^(2-)/TiO_2 under grinding condition 被引量:2
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作者 Guo Liang Feng 《Chinese Chemical Letters》 SCIE CAS CSCD 2010年第9期1057-1061,共5页
An efficient synthesis of symmetrical 2,2-bis(1H-indol-3-yl)-2H-acenaphthen-1-one is achieved via a reaction of acenaphthe-nequinone and indoles catalyzed by solid superacid SO4^2-/TiO2 under solvent-free conditions... An efficient synthesis of symmetrical 2,2-bis(1H-indol-3-yl)-2H-acenaphthen-1-one is achieved via a reaction of acenaphthe-nequinone and indoles catalyzed by solid superacid SO4^2-/TiO2 under solvent-free conditions at room temperature by grinding, which provides an efficient route to the synthesis of symmetrical 2,2-bis(1H-indol-3-yl)-2H-acenaphthen-1-one.This procedure offers several advantages including solvent-free conditions,excellent yields of products,simple work-up as well as reuse of catalysts which makes it a useful and attractive protocol for the synthesis of these compounds. 展开更多
关键词 ACENAPHTHENEQUINONE Indole Solid superacid SO4^2-/TiO2 2 2-Bis(1H-indol-3-yl)-2H-acenaphthen-1-one
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Synthesis, Crystal Structure and Fungicidal Activity of (Z)-3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one O-2-Chlorobenzyl Oxime Nitrate 被引量:2
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作者 叶姣 玄文静 胡艾希 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第9期1265-1268,共4页
The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determin... The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 14.5481(8), b = 9.3351(5), c = 13.1911(7) , β = 98.9450(10)°, Z = 4, V = 1769.67(17) 3, Mr = 369.81, Dc = 1.388 g/cm3, S = 1.06, μ = 0.247 mm-1, F(000) = 776, the final R = 0.0352 and wR = 0.0960 for 3069 observed reflections (I 2σ(I)). X-ray crystal structure presents the intramolecular N–H…O hydrogen bond. The packing is nearly parallel without π-π stacking interactions between two adjacent phenyl rings and stabilized by Van der Waals force. The preliminary bioassay shows that the title compound possesses fungicidal activity against Gibberella zeae at the dosage of 25 mg/L. 展开更多
关键词 (Z)-3 3-dimethyl-1-(1H-1 2 4-triazol-1-yl)butan-2-one O-2-chlorobenzyl oxime nitrate crystal structure synthesis fungicidal activity
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Synthesis and Crystal Structure of Tri(4-(3-hydroxy2-ethyl-4-pyridinone-1-yl)-aniline Condensation Salicylaldehydato) Monohydratotricopper(II)Dimethylformamide Monohydrate Solvate 被引量:2
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作者 LUZai-Sheng NIUDe-Zhong +1 位作者 TUShu-Jiang CHENJiu-Tong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第6期681-686,共6页
The title complex [Cu3L3(H2O)]DMFH2O (H2L = 4-(3-hydroxy-2-ethyl-4- pyridinone-1-yl)-aniline condensation salicylaldehyde) was obtained. The single-crystal X-ray study shows that it is a trinuclear compound [Cu3(C20H1... The title complex [Cu3L3(H2O)]DMFH2O (H2L = 4-(3-hydroxy-2-ethyl-4- pyridinone-1-yl)-aniline condensation salicylaldehyde) was obtained. The single-crystal X-ray study shows that it is a trinuclear compound [Cu3(C20H15N2O3)3(H2O)]DMFH2O. The coordi- nation sphere about each copper ion in the complex consists of two oxygen atoms from hydroxylpyridinone moiety of one ligand and one oxygen and one nitrogen atoms from salicyladehyde Schiff-base moiety of another ligand arranged in a slightly distorted square planar geometry. Among the three copper ions, one (Cu(2)) is coordinated by the other oxygen atom of water molecule on the fifth coordinate position to form a distorted square pyramid geometry. The crystal is of monoclinic, space group P21/c with a = 12.9202(5), b = 27.197(1), c = 17.0116(7) ? b = 100.588(1), V = 5875.9(4) 3, Z = 4, C63H57N7O12Cu3, Mr = 1294.78, Dc = 1.464 g/cm3, m = 1.146 mm-1, F(000) = 2668, R = 0.0784 and wR = 0.1546 for 6926 observed reflections with I > 2s(I). The differences of coordinate bond lengths are observed between anhydrous and hydrous units: in the former unit, the average bond lengths are 1.978 ?for CuN (azomethine), 1.883 ?for CuO (phenolic) in Schiff-base moiety, 1.959 ?for CuO (keto), and 1.919 ?for CuO (hydroxy) in hydroxypyridinone moiety; while those in the latter are longer with the following corresponding values: 1.985(5), 1.908(5), 1.993(5) and 1.919(4) ? respectively. The Cu(2)O (water) bond length is 2.375(6) ? 展开更多
关键词 copper(II) complex 4-(3-hydroxy-2-ethyl-4-pyridinone-1-yl)-aniline salicylaldehyde Schiff-base crystal structure
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Synthesis and Crystal Structure of Ethyl 3-(4-Chlorophenyl)-3,4-dihydro-6-methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate 被引量:2
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作者 胡扬根 徐靖 丁明武 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第6期689-692,共4页
The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6- methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate (C20H20ClN3O4, Mr= 401.84) has been prepared and determined... The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6- methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate (C20H20ClN3O4, Mr= 401.84) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 20.6215(9), b = 8.5311(4), c = 21.6886(9) A^°, β = 91.607(1)°, V = 3814.0(3)A^°^3, Z = 8, Dc = 1.400 g/cm^3, F(000) = 1680, μ = 0.233 mm^-1, R = 0.0718 and wR = 0.1545 for 6717 observed reflections with I 〉 2σ(I). X-ray diffraction analysis reveals two crystallographically independent molecules in the asymmetric unit. 展开更多
关键词 crystal structure ethyl 3-(4-ehlorophenyl)-3 4-dihydro-6-methyl-4-oxo-2- (pyrrolidin-1-yl)furo[2 3-d]pyrimidine-5-earboxylate aza-Wittig reaction synthesis
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Synthesis, Crystal Structure and Antitumor Activity of 4-tert-Butyl-N-(2-fluorophenyl)-5- (1H-1,2,4-triazol-1-yl)-thiazol-2-amine 被引量:1
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作者 李婉 叶姣 +2 位作者 沈芳 彭俊梅 胡艾希 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第12期1782-1786,共5页
The title compound has been synthesized by the reaction of 1-bromo-3,3-dime- thyl- 1 - (1 H- 1,2,4-triazol- 1 -yl)butan-2-one with 1 -(2-fluorophenyl)thiourea, and its crystal struc- ture was determined by single-... The title compound has been synthesized by the reaction of 1-bromo-3,3-dime- thyl- 1 - (1 H- 1,2,4-triazol- 1 -yl)butan-2-one with 1 -(2-fluorophenyl)thiourea, and its crystal struc- ture was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pbca with a = 15.2568(6), b = 12.1533(5), c = 16.7307(7) A, Z = 8, V = 3102.2(2) A3, Mr = 317.39, Dc = 1.359 g/cm3, S = 1.05, μ = 0.223 mm-1, F(000) = 1328, the final R = 0.034 and wR = 0.097 for 2590 observed reflections (I 〉 2σ(I)). X-ray crystal structure presents the intramolecular N-H…N hydrogen bond, which plays an important role in stabilizing the crystal structure. In addition, the preliminary biological test on the title compound shows good antitumor activity, with IC50 of 0.122 μmol/mL against the Hela cell line. 展开更多
关键词 4-tert-butyl-N-(2-fluorophenyl)-5-(1H-1 2 4-triazol-1-yl)thiazol-2-amine SYNTHESIS crystal structure antitumor activity
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Synthesis, Crystal Structure and Antitumor Activity of 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-(2-hydroxy-3,5-diiodinebenzyl)-thiazol-2-amine 被引量:1
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作者 叶姣 谢选青 +3 位作者 李康明 刘永超 孙利 胡艾希 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第3期344-348,共5页
The title compound, 4-(tert-butyl)-5-(1 H- 1,2,4-triazol- 1 -yl)-N-(2-hydroxy-3,5-diio- dinebenzyl)thiazol-2-amine, was synthesized via the reduction of 4-(tert-butyl)-5-(1H-l,2,4- triazol-l-yl)-N-benzyliden... The title compound, 4-(tert-butyl)-5-(1 H- 1,2,4-triazol- 1 -yl)-N-(2-hydroxy-3,5-diio- dinebenzyl)thiazol-2-amine, was synthesized via the reduction of 4-(tert-butyl)-5-(1H-l,2,4- triazol-l-yl)-N-benzylidene-thiazol-2-amine with NaBH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944(19), b = 10.5250(3), c = 24.4985(6) A, Z = 4, V = 2041.66(9) A3, Mr = 599.22, Dc = 1,949 Mg/m3, S = 1.120, p = 3.203 mm-1, F(000) = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections (I 〉 2σ(I)). X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O(2)-H(2A)…O(1), O(2)-H(2B)…N(I) and N(5)-H(5)…O(2), and an octatomic ring R^(8) is formed via intramolecular hydrogen bond of O(I)-H(IA)…N(4). Furthermore, the I…I contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line. 展开更多
关键词 4-(tert-butyl)-5-(1H-1 2 4-triazol-1-yl)-N-(2-hydroxy-3-5-diiodinebenzyl)-thiazol-2-amine synthesis crystal structure antitumor activity
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Synthesis, Structure and Geometrical Calculation of a Novel Co-crystal of {[4-Bromo-2-(benzimidazol-2-yl)phenolato][2-(1-butylbenzimidazol-2-yl)phenolato]zinc(Ⅱ)] and Bis[μ-2-(1-butylbenzimidazol-2-yl)phenolato]-1κN^3:2κO;1κO:2κN^3-bis{[2-(1-butylbe
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作者 TONG Yi-Ping 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第2期143-148,共6页
The title compound has been synthesized and characterized crystallographicaUy. It is a co-crystal consisting of two different neutral zinc(H) complexes with Hbpbm (Hbpbm = 4- bromo-2-(benzimidazol-2-yl)phenol) a... The title compound has been synthesized and characterized crystallographicaUy. It is a co-crystal consisting of two different neutral zinc(H) complexes with Hbpbm (Hbpbm = 4- bromo-2-(benzimidazol-2-yl)phenol) and Hnpbm (Hnpbm = 2-(1-butylbenzimidazol-2-yl)phenol). One is a monomeric mixed-ligand complex of [Zn(bpbm)(npbm)] 1 and the other a dimer of [Zn2(npbm)4] 2 with their ratio of 2:1. Thus the overall formula for the title compound is 21.2. Adjacent 1 and 2 are connected to each other by intermolecular hydrogen bonding interactions in the lattice. The crystal data: monoclinic, space group P21/c, a = 15.0141(12), b = 20.9941(17), c = 18.4686(15) A, β = 97.445(2)°, V = 5772.4(8) A^3, Mr= 2429.68, Z = 2, Dc = 1.398 g/cm^3,μ = 1.579 -1 mm , F(000) = 2504, R = 0.0637 and wR = 0.1771 for 6464 observed reflections (I 〉 2σ(I)). The geometrical structure for 1 has also been theoretically optimized and compared with the experimental one. 展开更多
关键词 zinc complex co-crystal structure 4-bromo-2-(1-butylbenzimidazol-2-yl)phenol 2-(1-butylbenzimidazol-2-yl)phenol
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Synthesis, Structure and Photocatalytic Activity of Two 4-(2,6-Di(pyrazin-2-yl)pyridin-4-yl)benzoate-Based Chain Complexes
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作者 王志宏 郝瑞 +1 位作者 祝爽 赵小军 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第5期803-810,共8页
Two new one-dimensional chains extended by alternate benzenedicarboxylate(BDC) and 4-(2,6-di(pyrazin-2-yl)pyridin-4-yl)benzoate(L-) connectors, {[Cu(L)(BDC)(0.5)]·3.5 H2 O}n (1) and {[Zn(L)(BD... Two new one-dimensional chains extended by alternate benzenedicarboxylate(BDC) and 4-(2,6-di(pyrazin-2-yl)pyridin-4-yl)benzoate(L-) connectors, {[Cu(L)(BDC)(0.5)]·3.5 H2 O}n (1) and {[Zn(L)(BDC)(0.5)] ·H2 O}n (2), were solvothermally synthesized. Complex 1 is in triclinic system, space group P1 with a = 9.6456(14), b = 11.1160(16), c = 12.0414(18) A, α = 106.266(3), β = 92.277(3), γ =108.104(3)°, V = 1166.6(3) A3, Dc = 1.603 g·cm(-3), Mr = 563.00, Z = 2, F(000) = 578, μ = 0.996 mm(-1), the final R = 0.0575 and wR = 0.1386 for 3704 observed reflections with I &gt; 2σ(I). Complex 2 crystallizes in monoclinic, space group C2/c with a = 28.607(5), b = 8.9767(16), c = 19.705(4) ?, β = 125.396(3)°, V = 4125.0(13) ?3, Dc = 1.674 g·cm(-3), Mr = 519.79, Z = 8, F(000) = 2120, μ = 1.242 mm(-1), the final R = 0.0487 and w R = 0.0907 for 2944 observed reflections with I &gt; 2σ(I). Resulting from the narrower band gap and broader response to visible light, the CuII-chain exhibits better photocatalytic performance towards the degradation of rhodamine B and methylene blue than those of ZnII-chain. 展开更多
关键词 4-(2 6-di(pyrazin-2-yl)pyridin-4-yl)benzoate photocatalytic activity crystal structure coordination polymer
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Coupling reaction mechanism of 2-(2-bromo-4-fluorophenyl)-1-cyclohexen-1-yl trifluoromethane-sulfonate
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作者 白坤坤 YOU Yong +2 位作者 PAN Rui 李来才 TIAN An-min 《Journal of Chongqing University》 CAS 2013年第3期108-116,共9页
The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-(2-bromo-4-fluoro-phenyl)-1-cyclohexen-1-yl trifluoromethane–sulfonate was studied with the density functional theory(DFT). The geomet... The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-(2-bromo-4-fluoro-phenyl)-1-cyclohexen-1-yl trifluoromethane–sulfonate was studied with the density functional theory(DFT). The geometries of the reactants,transition states, intermediates and products were optimized at the B3LYP/6-31+G* level. Meanwhile, the single point energy of species involved in gas and solvent at B3LYP/6-311+G* level was individually investigated. Polarizable continuum models(PCM)were applied to the dioxane and water solutions at the same level, respectively. Results show that the rate-limiting step, M3→TS3,does not change in different solutions. However, the activation energy in a dioxane solution is lower than that in water, which explains the previous experimental results. Compared with the non-catalyzed reaction process, the activation energy of the ratelimiting step is reduced by 56.53 kJ mol-1 in gas and 44.84 kJ mol 1in solvent, demonstrating a high catalytic efficiency of CuI. 展开更多
关键词 2-(2-bromo-4-fluoro-phenyl)-1-cyclohexen-1-yl trifluoromethane-sulfonate CuI density functional theory Calculation polarizable continuum model coupling reaction
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4-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzo-furan-5-yl)-N-(pyridin-2-yl)thiazol-2-amine: Chiral Crystal from Achiral Molecule
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作者 彭俊梅 曹高 +3 位作者 罗先福 胡艾希 叶姣 欧晓明 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第8期1194-1198,共5页
The title compound 4-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-N- (pyridin-2-yl) thiazol-2-amine was synthesized by reacting 2-bromo-1-(7-methoxy-2,2-dime- thyl-2,3-dihydrobenzofuran-5-yl)ethanone with... The title compound 4-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-N- (pyridin-2-yl) thiazol-2-amine was synthesized by reacting 2-bromo-1-(7-methoxy-2,2-dime- thyl-2,3-dihydrobenzofuran-5-yl)ethanone with 1-(pyridine-2-yl)thiourea, and its crystal was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, chiral space group C2 with a = 18.1328(14), b = 5.5969(5), c = 19.2195(15) A, β= 115.5420(10)°, V= 1759.9(2)A3, Z = 4, F(000) = 744, C19H19N3O2S, Mr= 353.43, Dc= 1.334 g/cm3, S = 1.15, μ = 0.201 mm-1, the final R = 0.035 and wR = 0.111 for 2307 observed reflections (I 〉 2σ(I)). The Flack parameter is -0.03(10). The preliminary bioassay result indicated that the title compound exhibits strong insecticidal activity (93.75% mortality) against Mythimna separate at the concentration of 1.000 g/L. 展开更多
关键词 4-(7-methoxy-2 2.dimethyl-2 3-dihydrobenzofuran-5-yl)-N-(pyridin-2-yl)thiazol-2-amine chiral crystal structure synthesis insecticidal activity
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Synthesis and Crystal Structure of Tert-butyl 4-[(E)-4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-butenyl] Benzoate
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作者 张新歌 张慧杰 +1 位作者 王瑱 李朝兴 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第3期300-304,共5页
The title compound tert-butyl 4-[(E)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)- 1-butenyl] benzoate has been synthesized and characterized by X-ray crystallography. It crystallizes in monoclinic, space group C2/c... The title compound tert-butyl 4-[(E)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)- 1-butenyl] benzoate has been synthesized and characterized by X-ray crystallography. It crystallizes in monoclinic, space group C2/c with a = 14.875(3), b = 8.9796(13), c = 34.736(6) A°, β = 95.981(4)°, V= 4614.4(14)A°^3, Z= 8, Dc = 1.213 g/cm^3, F(000) = 1792,μ(MoKα) = 0.084 mm^-1, R = 0.0602 and wR = 0.1445 for 4613 unique reflections with 2272 observed ones (I〉 2σ(I)). The results of crystal structure determination show that the title compound has a layer structure, and the two benzene rings in molecule are parallel to each other. 展开更多
关键词 tert-butyl 4-[(E)-4-(1 3-dioxo-1 3-dihydro-2H-isoindol-2-yl)-1-butenyl]benzoate synthesis crystal structure
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Synthesis, Characterization, Spectroscopic Properties of 2-(4-Dimethylaminophenyl)-5-fluoro-6-(morpholin-4-yl)-1H-benzimidazole and its Interaction with Calf Thymus DNA
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作者 LingTianTANG YiWANG XinQiLIU ShaoWenHU TaiWeiCHU XiangYunWANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2005年第3期345-348,共4页
关键词 2-(4-Dimethylaminophenyl)-5-fluoro-6-(morpholin-4-yl)-1H-benzimidazole calf thymus DNA.
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Metal-organic frameworks derived from divalent metals and 4-(1H-1, 2, 4-triazol-1-yl)benzoic acid
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作者 Jia Li Gao Zhang +3 位作者 Yan-Tao Li Xin Wang Jian-Qi Zhu Yun-Qi Tian 《Open Journal of Inorganic Chemistry》 2012年第3期58-66,共9页
Two inorganic-organic coordination polymers, [Cd(TBA)2]·3H2O (1) and [Cu(TBA)2]·2H2O (2) have been synthesized by reaction of the metal ions of Cd(II) and Cu(II) with the ligand HTBA [HTBA = 4- (1H-1, 2, 4-t... Two inorganic-organic coordination polymers, [Cd(TBA)2]·3H2O (1) and [Cu(TBA)2]·2H2O (2) have been synthesized by reaction of the metal ions of Cd(II) and Cu(II) with the ligand HTBA [HTBA = 4- (1H-1, 2, 4-triazol-1-yl)benzoic acid] under solvothermal condition. The compounds were characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy, X-ray powder diffraction (XRPD), and thermo gravimetric analysis (TGA). The structural analyses reveal the two independent polymers exhibit different structures. Complex 1 exhibits a 3D framework with 1D channels, and complex 2 shows a 2-fold interpenetrating 3D diamond net. 展开更多
关键词 COORDINATION POLYMERS 4-(1H-1 2 4-triazol-1-yl)benzoic Acid Crystal Structure CADMIUM Copper
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Synthesis and Crystal Structure of N-[(3aR,4R,4aR,5aS,6S,6aS)-1,3-Dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl]-3-(trifluoromethyl)phenylmethanimine
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作者 周辛波 谢云德 +2 位作者 钟武 王建柏 李松 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第8期1231-1235,共5页
The crystal structure of the title compound(C19H15F3N2O2,Mr = 360.33) was determined by single-crystal X-ray diffraction.The crystal belongs to triclinic,space group P1,with a = 6.5604(7),b = 13.9614(16),c = 18.... The crystal structure of the title compound(C19H15F3N2O2,Mr = 360.33) was determined by single-crystal X-ray diffraction.The crystal belongs to triclinic,space group P1,with a = 6.5604(7),b = 13.9614(16),c = 18.1790(18) ,α = 102.749(7),β = 97.542(6),γ = 94.355(4)°,V = 1600.5(3) 3,Z = 4,Dc = 1.495 g/cm3,λ(MoKα) = 0.71070,F(000) = 744,μ(MoKα) = 0.122 mm-1,R = 0.0434 and wR = 0.1051.A total of 7590 unique reflections were collected,of which 5429 with |F|2 ≥ 2σ|F|2 were observed.The two cyclohexene rings in the molecule adopt boat-boat conformations with the deviations of ring atoms C(9) and C10 from the C(5)/C(6)/C(7)/C(8) plane(Ⅰ) by 1.1204(0.0023) and 1.1132(0.0023) ,respectively,whereas from the C(2)/C(3)/C(5)/C(8) plane(Ⅱ) by 1.1627(0.0022) and 1.1818(0.0021) ,respectively.In the cyclopropane and lactam rings,atoms C(11) and N(1) point towards the double bond of C(9)-C(10) and the dihedral angle between the ring plane(Ⅲ) containing C(1),C(2),C(3) and C(4) and plane(IV) consisting of C(6),C(7) and C(11) is 55.76(0.07)°.The dihedral angles between planes Ⅳ and Ⅰ and Ⅱ and Ⅲare 63.58(0.07)° and 58.10(0.06)°,respectively.The dihedral angle between the benzene ring C(13)~ C(18) and plane Ⅳ is 42.41(0.06)°. 展开更多
关键词 N-[(3aR 4R 4aR 5aS 6S 6aS)-1 3-dioxooctahydro-4 6-ethenocyclopropa[f]isoin-dol-21H)-yl]-3-(trifluoromethyl)phenylmethanimine crystal structure synthesis
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2-羟基-4-(5,6-二硝基-1H-苯并[2,3-d]咪唑-2-基)苯甲酸甲酯的合成探索 被引量:3
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作者 张青龙 金宁人 +2 位作者 杨健 张清义 张建庭 《化工进展》 EI CAS CSCD 北大核心 2014年第3期744-748,757,共6页
以4,5-二硝基邻苯二胺和2-羟基对苯二甲酸单甲酯为起始原料,设计并成功采用一锅法合成出2-羟基-4-(5,6-二硝基-1H-苯并[2,3-d]咪唑-2-基)苯甲酸甲酯(MHDIB)。以50 mL二乙二醇二甲醚为溶剂,1.5 g的2-羟基对苯二甲酸单甲酯和2.5 g SOCl2... 以4,5-二硝基邻苯二胺和2-羟基对苯二甲酸单甲酯为起始原料,设计并成功采用一锅法合成出2-羟基-4-(5,6-二硝基-1H-苯并[2,3-d]咪唑-2-基)苯甲酸甲酯(MHDIB)。以50 mL二乙二醇二甲醚为溶剂,1.5 g的2-羟基对苯二甲酸单甲酯和2.5 g SOCl2在80℃反应2 h制2-羟基-4-氯羰基苯甲酸甲酯。室温下快速向反应体系中加入1.56 g 4,5-二硝基邻苯二胺,并于85℃反应1 h后加入3.52 g多聚磷酸,回流反应1 h后水析出粗产品,经乙醇重结晶得到纯度为93.67%的黄色针状产物,产率为17.82%。产物经IR、MS、1H NMR的准确定性和表征,作为AB型新单体的前体可应用于羟基改性PBI纤维即聚2-羟基-1,4-亚苯基-2,6-苯并[2,3-d:5',6'-d']二咪唑(H-PBI)的创新研究。 展开更多
关键词 2-羟基-4-(5 6-二硝基-1H-苯并2 3-d咪唑-2-基)苯甲酸甲酯 4 5-二硝基邻苯二胺 羟基改性PBI纤维 聚合 合成 纯化 methyl 2-hydrox yl-4-(5 6-dinitro-1H-benzo[2 3-d]imidazole-2-yl)benzoate(MHDIB)
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