高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (11): 1411.

• 论文 • 上一篇    下一篇

新磺酰脲类化合物的合成、结构及构效关系研究(I)——N-(2'-嘧啶基)-2-甲酸乙酯-苯磺酰脲的晶体及分子结构

李正名1, 贾国锋1, 王玲秀1, 赖城明2, 王如骥3, 王宏根3   

  1. 1. 南开大学元素有机化学国家重点实验室, 南开大学元素有机化学研究所, 天津, 300071;
    2. 南开大学化学系;
    3. 南开大学中心实验室
  • 收稿日期:1992-03-03 修回日期:1992-06-20 出版日期:1992-11-24 发布日期:1992-11-24
  • 通讯作者: 赖城明
  • 基金资助:

    国家教育委员会博士点基金

Sytheses, Structure and SAR Study on New Sulfonylurea Compounds(Ⅰ)——Crystal and Molecular Structure of N-(2'-pyrimidinyl)-2-ethyl Carboxylate-benzene Sulfonyl urea

LI Zheng-Ming1, JIA Guo-Feng1, WANG Ling-Xiu1, LAI Cheng-Ming2, WANG Ru-Ji3, WANG Hong-Gen3   

  1. 1. National Key laboratory of Elemento-Organic Chemistry, Elemento-Organk Chemistry Institute, Nankai University, Tianjin, 300071;
    2. Department of Chemistry, Nankai University;
    3. Central Laboratory of Nankai University
  • Received:1992-03-03 Revised:1992-06-20 Online:1992-11-24 Published:1992-11-24

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摘要： 本文在合成标题化合物的基础上,测定了其晶体结构.晶体属单斜晶系,空间群为P21/a.晶胞参数a=0.7348(2)nm,b=2.1496(4)nm,c=0.9973(2)nm,β=90.19(2)°,V=1.576nm3,Z=4.晶体结构由直接法解出,进行全矩阵最小二乘法修正,R=0.059.分子中的嘧啶磺酰脲、苯环及酯基三部分分别形成3个独立的平面共轭体系.S-N原子间形成d-pπ键并参加到第一个共轭体系中.分子中还存在着N与H原子间的分子内氢键.

关键词: 磺酰脲类化合物, 晶体结构, 分子结构

Abstract: Synthesis and crystal structure of title molecule was reported here.The crystal is monoclinic,belonging to space group P21/a with unit cell parameter a=0.7384(2)nm,b=2.1496(4)nm,c=0.9973(2)nm,β=90.12(2)°,V=1.576 nm3,Z=4,R=0.059 for 1421 reflections.Molecular structure was discussed.There are three different planes in molecule,in each of which a conjugated system was formed.The empty 3dxz orbital of atom Senters the formation of conjugated bond.The intra-molecule hydrogen bond between atom Nand Hwas found.

Key words: Crystal structure, Molecular structure, New sulfonylurea compound

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