Cai Zhao-Hui, Chen Xiao-Bao, Yang Xu-Hong, Wang Xiang
Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 30;66(Pt 7):o1854-5. doi: 10.1107/S1600536810024645.
In the title compound, C(17)H(15)F(3)N(4)O(2), the dihedral angle between the trifluoro-meth-oxy-substituted benzene ring and the pyrimidinone ring is 45.1 (5)°, while that between the fused benzene ring and the pyrimidinone ring is 0.67 (1)°. Part of one of the benzene rings and its trifluoro-meth-oxy substituent are disordered over two positions of approximately equal occupancy (0.51:0.49). Inter-molecular N-H⋯O and N-H⋯N hydrogen bonds contribute to the stability of the crystal structure. A weak intra-molecular C-H⋯F contact is also found. In addition, π-π stacking inter-actions, with centroid-centroid distances in the range 3.673 (6)-3.780 (8) Å, and weak C-H⋯π inter-actions are also observed.
在标题化合物C₁₇H₁₅F₃N₄O₂中，三氟甲氧基取代的苯环与嘧啶酮环之间的二面角为45.1（5）°，而稠合苯环与嘧啶酮环之间的二面角为0.67（1）°。其中一个苯环的一部分及其三氟甲氧基取代基在两个占有率近似相等的位置（0.51:0.49）上无序。分子间的N - H⋯O和N - H⋯N氢键有助于晶体结构的稳定性。还发现了一个弱的分子内C - H⋯F接触。此外，还观察到了π - π堆积相互作用，质心 - 质心距离在3.673（6） - 3.780（8）Å范围内，以及弱的C - H⋯π相互作用。
