结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2001年
3期
176-179
,共4页
刘华银%胡方中%杨光富%杨华铮
劉華銀%鬍方中%楊光富%楊華錚
류화은%호방중%양광부%양화쟁
pyrimidione%crystal structure%Hill inhibitory activity
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: α = 11.602(2), b = 15.921(3), c = 13.918(3)A, β = 94.38(3)°, V= 2563(1) A3, Z = 4,Dc = 1.499g/cm3,μ (MoKα)= 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-menbered 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.
