Li Shao-Hua, Li Gang, Huang Hui-Ming, Tu Guo-Gang, Liu Cheng-Mei
Acta Crystallogr Sect E Struct Rep Online. 2008 Sep 6;64(Pt 10):o1887. doi: 10.1107/S1600536808027803.
The asymmetric unit of the title compound, C(21)H(20)N(4)O(3)S, contains two independent mol-ecules. The dihedral angles between the two benzene rings are 47.6 (1) and 30.2 (1)°, the corresponding values between the p-methoxy-benzene and thia-diazol rings are 12.3 (1) and 24.7 (1)°, respectively, for the two mol-ecules. The conformations of the N-H and C=O bonds are anti with respect to each other. The enone groups show a trans configuration. The crystal structure is stabilized by N-H⋯O and N-H⋯N inter-actions. The absolute structure could not be determined from the X-ray data but the absolute configuration has been assigned by reference to an unchanging chiral centre in the synthetic procedure.
标题化合物C(21)H(20)N(4)O(3)S的不对称单元包含两个独立的分子。两个苯环之间的二面角分别为47.6 (1)°和30.2 (1)°,对于两个分子,对甲氧基苯环与噻二唑环之间的相应值分别为12.3 (1)°和24.7 (1)°。N-H键和C=O键的构象相互呈反式。烯酮基团呈反式构型。晶体结构通过N-H⋯O和N-H⋯N相互作用得以稳定。无法从X射线数据确定绝对结构,但通过参考合成过程中一个不变的手性中心已指定了绝对构型。