| Synthesis and Crystal Structure of 5-（p-Toly1）-4- [2-（2,4-dichlorophenoxy）acetamido]-l,2,4- triazole-3-thione Ethyl Acetate Solvate |
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| 作者姓名： | XUE Si-Jia XIANG Chang-Sheng YU Song-Rui SUN Jin-Feng CHAI An SHEN Jian |
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| 作者单位： | Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Department of Chemistry College of Life and Environmental Science Shanghai Normal University，Shanghai 200234 China，Shanghai 200234 China，Shanghai 200234 China，Shanghai 200234 China，Shanghai 200234 China，Shanghai 200234 China |
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| 基金项目： | 国家自然科学基金，上海市重点学科建设项目 |
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| 摘 要： | A novel compound 5-（p-tolyl）-4-2-（2,4-dichlorophenoxy）acetamido]-1,2,4-tria zole- 3-thione 2a has been synthesized by the reaction of 5-（p-tolyl）-4-amino-1,2,4-triazole-3-thione 1 with 2-（2,4-dich/orophenoxy）acetyl ch/oride. Interestingly, the title compound 2 was obtained when 2a crystallizes from a mixed solution of petroleum ether and ethyl acetate, and it has been characterized by elemental analysis, IR, ^1H NMR spectra and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 9.780（5）, b = 10.876（6）, c = 11.615（6） /A, a = 104.822（7）, β= 94.105（6）, ）, = 94.305（6）°, V= 1185.7（11）/A3, Z = 2,μ = 0.397 mm^-1, Mr= 497.39, Dx= 1.393 g/cm^3, F（000） = 516, S = 1.097, the final R = 0.0730 and wR = 0.2133 for 4111 unique reflections （Rint = 0.0525） with 3212 observed ones. The dihedral angles made by the triazole ring with the methyl- and chloro-substituted benzene rings are 43.5（7） and 50.2（9）°, respectively. Some intra- and intermolecular hydrogen bonds together with C-H…π interactions existing in the lattice stabilize the crystal structure.
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| 关 键 词： | 1 2 4-三唑 晶体结构 溶剂化合物 合成 |
Synthesis and Crystal Structure of 5-(p-Tolyl)-4-[2-(2,4-dichlorophenoxy)acetamido]-1,2,4-triazole-3-thione Ethyl Acetate Solvate |
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| XUE Si-Jia XIANG Chang-Sheng YU Song-Rui SUN Jin-Feng CHAI An SHEN Jian.Synthesis and Crystal Structure of 5-(p-Tolyl)-4-[2-(2,4-dichlorophenoxy)acetamido]-1,2,4-triazole-3-thione Ethyl Acetate Solvate[J].Chinese Journal of Structural Chemistry,2008,27(4):389-393. |
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| Authors: | XUE Si-Jia XIANG Chang-Sheng YU Song-Rui SUN Jin-Feng CHAI An SHEN Jian |
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| Institution: | Department of Chemistry, College of Life and Environmental Science,Shanghai Normal University, Shanghai 200234, China |
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| Abstract: | A novel compound 5-(p-tolyl)-4-2-(2,4-dichlorophenoxy)acetamido]-1,2,4-tria zole-3-thione 2a has been synthesized by the reaction of 5-(p-tolyl)-4-amino-1,2,4-triazole-3-thione 1 with 2-(2,4-dichlorophenoxy)acetyl chloride. Interestingly, the title compound 2 was obtained when 2a crystallizes from a mixed solution of petroleum ether and ethyl acetate, and it has been characterized by elemental analysis, IR,1H NMR spectra and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P(1) with a=9.780(5), b=10.876(6), c=11.615(6)(A),α= 104.822(7),β= 94.105(6), γ= 94.305(6)°, V = 1185.7(11)(A)3, Z=2,μ = 0.397 mm-1, Mr=497.39, Dx= 1.393 g/cm3, F(000) = 516, S = 1.097, the final R = 0.0730 and wR = 0.2133 for 4111 unique reflections (Rint = 0.0525) with 3212 observed ones. The dihedral angles made by the triazole ring with the methyl- and chloro-substituted benzene rings are 43.5(7) and 50.2(9)°, respectively.lattice stabilize the crystal structure. |
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| Keywords: | 1 2 4-triazole-3-thione crystal structure solvate synthesis |
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