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有机化学
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有机化学 ›› 2004, Vol. 24 ›› Issue (5): 550-553. 上一篇    下一篇

研究简报

来曲唑的合成、表征及晶体研究

王军a,b, 卑凤利a, 李人宇a, 杨绪杰a, 汪信*,a   

  1. a南京理工大学材料化学实验室 南京 210094
    b江苏警官学院公安科技系 南京 210012
  • 收稿日期:2003-03-19 修回日期:2003-08-21 接受日期:2003-11-13 发布日期:2022-09-20
  • 基金资助:
    国家自然科学基金(No. 50372028)资助项目.

Synthesis, Characterization and Single Crystal Structure of 4,4'-(1H-1,2,4- Triazol-1-methylene)bisbenzonitrile

WANG, Juna,b, BEI, Feng-lia, LI, Ren-Yua, YANG, Xu-Jiea, WANG, Xin*,a   

  1. aLaboratory of Materials Chemistry, Nanjing University of Science &Technology, Nanjing 210094
    bDepartment of Forensic Science, Jiangsu Police Institute, Nanjing 210012
  • Received:2003-03-19 Revised:2003-08-21 Accepted:2003-11-13 Published:2022-09-20
  • Contact: *E-mail: wxin@public1.ptt.js.cn

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合成了抗癌药物4,4'-(1H-1,2,4-三唑-1-亚甲基)-双-甲苯基氰,测定了其IR, NMR和单晶结构,晶体C17H11N5属单斜晶系,空间群P21/n,晶胞参数:a=0.70300(14) nm, b=1.6170(3) nm, c=1.3360(3) nm, β=104.80(3)°, Z=4.结构解析最终一致性因子R1=0.0897.分子间通过氢键和范德华力形成超分子结构.

关键词: 4,4'-(1H-1,2,4-三唑-1-亚甲基)-双-甲苯基氰, 单晶, 表征

The new compound of 4,4'-(1H-1,2,4-triazol-1-methylene)bisbenzonitrile has been synthesized and characterized by IR, NMR spectra and single crystal analysis. The crystal belongs to monoclinic system with spacegroup P21/n, a=0.7030(14) nm, b=1.6170(3) nm, c=1.3360(3) nm, β=104.80(3)° and Z=4. In the crystal lattice, the molecules create a supermolecular structure through hydrogen bonding.

Key words: 4,4'-(1H-1,2,4-triazol-1-methylene)bisbenzonitrile, single crystal, characterization