Chaudhry Faryal, Tahir M Nawaz, Khan Misbahul Ain, Ather Abdul Qayyum, Asif Nadia
Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2044. doi: 10.1107/S1600536812025238. Epub 2012 Jun 13.
In the title compound, C(20)H(17)N(3)O(4), the dihedral angles between the heterocyclic ring and the toluene and nitro-benzene rings are 4.21 (15) and 11.43 (14)°, respectively. The whole mol-ecule is close to planar (r.m.s. deviation for the 27 non-H atoms = 0.171 Å). Two S(6) rings are formed due to intra-molecular C-H⋯O and O-H⋯O hydrogen bonds. In the crystal, inversion dimers linked by pairs of C-H⋯O bonds generate R(2) (2)(10) loops and further C-H⋯O bonds link the dimers along the b-axis direction. There exist π-π inter-actions between the heterocyclic rings at a centroid-centroid distance of 3.7126 (10) Å and between the centroids of the benzene rings at a distance of 3.8710 (16) Å.
在标题化合物C(20)H(17)N(3)O(4)中，杂环与甲苯环和硝基苯环之间的二面角分别为4.21 (15)°和11.43 (14)°。整个分子接近平面结构（27个非氢原子的均方根偏差 = 0.171 Å）。由于分子内C—H⋯O和O—H⋯O氢键形成了两个S(6)环。在晶体中，由成对的C—H⋯O键连接的反演二聚体形成R(2) (2)(10)环，并且进一步的C—H⋯O键沿b轴方向连接这些二聚体。在杂环之间存在质心距离为3.7126 (10) Å的π-π相互作用，在苯环的质心之间存在距离为3.8710 (16) Å的π-π相互作用。
