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新磺酰脲类化合物的合成、结构及构效关系研究(Ⅵ)1—N-〔2-(4-甲基)嘧啶基〕-2-甲酸甲酯-苄基磺酰脲的晶体及分子结构
Syntheses, Structures and SAR Study of Sulfonylurea Compounds(Ⅵ) --Crystal and Molecular Structure of N-〔2-(4-methyl)pyrimidinyl〕-2-Methylcarboxylate-benzyl sulfonylurea
【摘要】 合成了标题化合物 C6H4 (CO2 CH3 ) CH2 SO2 NHCONHC4 N2 H2 CH3 (C15H16N4 O5S,Mr=36 4 .38) ,用 X-射线晶体衍射法测定了其晶体结构。它属单斜晶系 ,空间群为P2 1/ c,a=10 .2 2 0 (1) ,b=9.938(1) ,c=17.2 4 6 (2 ) ,β=10 6 .2 6 (2 )°,V=16 81.6(3) 3 ,Z=4 ,Dc=1.4 39Mg/ m3 ,μ=0 .2 2 7mm-1,F (0 0 0 ) =76 0。结构由直接法解出 ,全矩阵最小二乘法修正 ,最终偏离因子 R=0 .0 4 98,w R=0 .132 7(I>2 σ(I) ) ,独立可观测点数为 3448。分子中的嘧啶磺酰脲、苯环及酯基分别形成 3个独立的平面共轭体系。
【Abstract】 The synthesis and crystal structure of the title molecule are reported, the crystal is monoclinic, space group P2 1/c, with unit cell parameters a=10.220(1), b=9.938(1), c=17.246(2) , β=106.26(2)°. V=1681.6(3) 3, Z=4, D c =1.439 Mg/m 3, R=0.0498, wR =0 1327 for 2424 reflections. The molecular structure is discussed. There are three different planes in the molecule, in each of which a conjugated system is formed. The conformation difference between this molecule and related sulfonylurea molecule is illustrated.
- 【文献出处】 结构化学 ,CHINESE JOURNAL OF STRUCTUNAL CHEMISTRY , 编辑部邮箱 ,2000年02期
- 【分类号】O74
- 【被引频次】10
- 【下载频次】181