Wang Yong, Fan Kaiqing, Li Chenghong, Ge Changhua
Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 24;66(Pt 12):o3288. doi: 10.1107/S1600536810043862.
In the title compound, C(13)H(9)N(3)O(2), the aromatic rings are twisted with respect to each other, making a dihedral angle of 49.41 (9)°. The nitro group and the nitrile group are nearly in the plane of the benzonitrile ring, the largest deviation from the plane being 0.123 (1) Å. There is an intra-molecular N-H⋯O hydrogen bond forming an S(6) ring. Weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into a chain parallel to the c axis. Futhermore, slipped π-π inter-actions between symmetry-related phenyl rings [centroid-centroid distance 3.808 (1) Å, inter-planar distance 3.544 (8) Å with an offset of 21.5°] stabilize the structure.
在标题化合物C₁₃H₉N₃O₂中，芳环彼此扭曲，二面角为49.41（9）°。硝基和腈基几乎处于苯甲腈环的平面内，与该平面的最大偏差为0.123（1）Å。存在一个分子内N-H⋯O氢键，形成一个S（6）环。弱的分子间C-H⋯O氢键将分子连接成平行于c轴的链。此外，对称相关苯环之间的滑移π-π相互作用[质心-质心距离3.808（1）Å，平面间距离3.544（8）Å，偏移21.5°]使结构稳定。
