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

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.