Crystal Structure of 3-(4'-Methoxyl)-phenyl-5-cyano-6-methylthio Pyrimidine-2, 4-diones

被引：0
|
作者：
LIU Hua-Yin HU Fang-Zhong YANG Guang-Fu YANG Hua-Zheng② (State Key Laboratory of Elemento-Organic Chemistry
机构：
来源：
Chinese Journal of Structural Chemistry | 2001年 / 03期
基金：
中国国家自然科学基金;
关键词：
pyrimidione; crystal structure; Hill inhibitory activity;
D O I：
10.14102/j.cnki.0254-5861.2001.03.005
中图分类号：
O626 [杂环化合物];
学科分类号：
070303 ; 081704 ;
摘要：
The crystal of the title compound, 3-(4′-Methoxyl)-phenyl-5-cyano-6-methylthio pyrimidine-2, 4-diones, ([C13H11N3O3S]2, Mr=578.62)，has been prepared and determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with parameters: a = 11.602(2), b = 15.921(3), c = 13.918(3)?, ( = 94.38(3)(, V = 2563(1) ?3, Z = 4, Dc = 1.499g/cm3, μ(MoK()= 2.64cm-1, F(000)=1200. R and Rw are 0.054 and 0.059, respectively, for 1692 observed unique reflections. The pyrimidione ring is six-membered plane, and the dihedral angle between the pyrimidione ring and benzene ring is 121.05(. From the above result, it could be predicted that the negative atoms among the title compound might interact with target D1 protein, and thus express its inhibitory activity.
引用
收藏
页码：176 / 179
页数：4
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