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化学学报
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化学学报 ›› 1996, Vol. 54 ›› Issue (11): 1054-1059. 上一篇    下一篇

研究论文

酰氨基硫脲及相关杂环衍生物的研究XXIX: 2-(3'-溴苯胺基)-5-[5'-氨基-1'-(4"-氯苯基)-1',2',3'-三唑-4'-基]-1,3,4-噻二唑的晶体结构

张自义;董恒山;祝英   

  1. 兰州大学化学系;应用有机国家重点实验室;兰州大学分析测试中心
  • 发布日期:1996-11-15

Studies on acyl thiosemicarbazides and related heterocycles XXIX: Crystalline structure of 2-(3'- bromoanilino-5-[5'-amino-1'-(4"-chlorophenyl)-1',2',3'- triazol-4'-yl]-1,3,4-thiodiazole

ZHANG ZIYI;DONG HENGSHAN;ZHU YING   

  • Published:1996-11-15

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经1-[5'-氨基-1'-(4"-氯苯基)-1',2',3'-三唑-4'-甲酰基]-4-(3'-溴苯基)-3-氨基硫脲在浓硫酸作用下制得2-(3'-溴苯胺基)-5-[5'-氨基-1'-(4"-氯苯基)-1',2',3'-三唑-4'-基]-1,3,4-噻二唑化合物。该化合物的晶体结构经X射线衍射分析确定, 化合物属三斜晶系, P1空间群, a=1.1784(2), b=1.4455(2),c=1.1353(1)nm; α=100.68(1), β=109.50(1), γ=79.89(1)°; V=1.7779nm^3; 分子式C~1~6H~1~1BrClN~7S, Mr=448.75; Dc=1.673g/cm^3, Z=4,μ=58.16cm^-^1, 最终偏离因子R=0.084, Rw=0.086。分析化合物的键长, 键角数据表明, 该分子具有离域π键结构。

关键词: 晶体结构, Ｘ射线衍射分析, 噻二唑 P, 杂环化合物, 三唑 P, 酰氨基硫脲 P

2-(3'-Bromoanilino)-5-[5'-amino-1'-(4"-chlorophenyl)-1',2',3'- triazol-4'-yl]-1,3,4-thiodiazole was prepared by 1-[5'-amino-1'-(4"- chlorophenyl)-1',2',3'-triazol-4'-yl]-4-(3'-bromophenyl)-3- thiosemicarbazides with concentrated sulfuric acid. The single crystalline structure of the new compound was determined by X-ray analysis. The crystal is triclinic system, space group P1, with a=1.1784(2), b=1.4455(2), c =1.1353(1)nm, α=100.68(1), β=109.50(1), γ=79.89(1)°, V=17779nm^3, C~1~6H~1~1BrClN~7S, Mr=448.75, Dc=1.673g/cm^3, Z=4, μ=58.16cm^-^1. The final R=0.084, Rw=0.086. This molecule is a structure of conjugated π-bond from analyzing the data of the bond distance and bond angle.

Key words: CRYSTAL STRUCTURE, X-RAY DIFFRACTION ANALYSIS, THIADIAZOLE P, HETEROCYCLIC COMPOUNDS, PYRRODIAZOLE P

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