高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (7): 947.

• 研究论文 • 上一篇    下一篇

稠杂环化合物的研究(Ⅻ)——3(1-萘亚甲基)-6-己基均三唑并[3,4-b]-1,3,4-噻二唑的合成及晶体结构研究

张自义1,2, 李明1,2, 赵岚1,2, 王宏根3, 王如骥3, 李正名4, 廖仁安4   

  1. 1. 兰州大学化学系, 兰州 730000;
    2. 南开大学元素有机化学国家重点实验室, 天津 300071;
    3. 南开大学分析测试计算中心;
    4. 南开大学元素有机化学研究所
  • 收稿日期:1992-11-17 修回日期:1993-03-20 出版日期:1993-07-24 发布日期:1993-07-24
  • 通讯作者: 张自义
  • 作者简介:第一作者:男, 59岁, 教授.
  • 基金资助:

    国家自然科学基金

Studies on Condensed Heterocyclic Compounds (Ⅻ) ——Synthesis and Crystal Structure of 3(1-Naphthylmethylene)- 6-hexyl-s-triazolo[3,4-b]-1,3,4-thiadiazole

ZHANG Zi-Yi1,2, LI Ming1,2, ZHAO Lan1,2, WANG Hong-Gen3, WANG Ru-Ji3, LI Zheng-Ming4, LIAO Ren-An4   

  1. 1. Dcpl.of Chem, Lanzhou Univ., Lanzhou, 730000;
    2. Elemento-organic Chemistry Key Laboratory, Nankai Univ.;
    3. Analytic Testing Center, Nankai University, Tianjing, 300071;
    4. Reasearch Institute of Elemento-organic Chemistry, Nankai University, Tianjing, 300071
  • Received:1992-11-17 Revised:1993-03-20 Online:1993-07-24 Published:1993-07-24

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摘要： 由3(1-萘亚甲基)-4-氨基-5-巯基-均三唑和庚酸在POCl3存在下反应制得3(1-萘亚甲基)-6-己基均三唑并[3,4-b]-1,3,4-噻二唑,由X射线衍射方法确定其晶体及分子结构.该化合物属于C2/C空间群,a=2.8680(6)nm,b=0.8356(2)nm,c=1.6578(3)nm,β=114.92(2)°,Z=8,最终偏离因子R=0.070.对其键长等数据的分析表明:该化合物具有10π电子离域π键的结构.

关键词: 均三唑并[3, 4-b]-1, 3, 4-噻二唑, 合成, 晶体结构

Abstract: 3(1-Naphthylmethylene)-6-hexye-s-triazolo[3,4-b]-1,3,4-thiadiazole was synthesized by condensation of 3(1-naphthyl-methylene)-4-amino-5-mercapto-1,2,4-triazoIe with n-heptanoic acid in the medium of phosphorus oxychloride.The single crystal structure of this new compound was determined by X-ray analysis.The crystal belongs to monoclinic system with a space group C2/C, a=2.8680(6) nm, 6=0.8356(2) nm, c=1.6578(3) nm, β=114.19(2)°, V=3.624 nm3, M=350.49, Z=8, Dx=1.29 g/cm3, U=1.80 cm-1, F(000)=744, R=0.071.The most important information obtained from analyzing the crystal structure is that, in comparision with normal N-N, C-Nand C-S, each of the single bond lengthes of N(23)-N(24), C(22)-N(26) and C(25)-Sin this compound is smaller than the normal bond length, but those for all C=Nbond show remarkable lengthening effect of 0.003 nm(2.3%).All the above results indicate that the s-triazolo [3,4-b]-1,3,4-thiadiazole is planar, confirming the atom character of 10-π electron system.

Key words: s-Triazolo[3,4-b]-1,3,4-thiadiazole, Synthesis, Crystal structure

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