Synthesis and Crystal Structure of 4-Phenyl-5-(1't-butyl-5'-methyl-4'-pyrazolyl)-1,2,4-triazol-3-thione  

作　　者：LIMing WENLi-Rong FUWei-Jun WANGShu-Wen YANGHua-Zheng 

机构地区：[1]StateKeyLaboratoryofAppliedOrganicChemistry,LanzhouUniversity,Lanzhou730000,China [2]CollegeofChemistryandMolecularEngineering，QingdaoUniversityofScienceandTechnology,Qingdao200042,China [3]InstituteofElemento-organicChemistry,NankaiUniversity,Tianjin300071,China

出　　处：《Chinese Journal of Structural Chemistry》2004年第5期506-509,共4页结构化学（英文）

基　　金：The project was supported by the Natural Science Foundation of Shandong Province (No. Y2003B01) and NNSFC (No. 20172031)

摘　　要：The crystal structure of 4-phenyl-5-(1-t-butyl-5-methyl-4-pyrazolyl)-1,2,4-triazol- 3-thione 5 (C16H19N5S, Mr = 313.42) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 6.680(2), b = 27.44(1), c = 9.388(4) ? b = 106.738(6), V = 1648(1) 3, Z = 4, Dc = 1.263 g/cm3, m = 0.200 mm-1, F(000) = 664, R = 0.0608 and wR = 0.1176. The results confirmed that 5 can be assigned to the thione tautomeric form.The crystal structure of 4-phenyl-5-(1-t-butyl-5-methyl-4-pyrazolyl)-1,2,4-triazol- 3-thione 5 (C16H19N5S, Mr = 313.42) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 6.680(2), b = 27.44(1), c = 9.388(4) ? b = 106.738(6), V = 1648(1) 3, Z = 4, Dc = 1.263 g/cm3, m = 0.200 mm-1, F(000) = 664, R = 0.0608 and wR = 0.1176. The results confirmed that 5 can be assigned to the thione tautomeric form.

关 键 词：PYRAZOLE 1 2 4-triazol-3-thione crystal structure synthesis 

分 类 号：O626.21[理学—有机化学]