Dong Fu-Yue, Wu Jie, Tian Hai-Yan, Ye Qing-Mei, Jiang Ren-Wang
Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, Institute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3096. doi: 10.1107/S1600536811043868. Epub 2011 Oct 29.
IN THE TITLE COMPOUND (SYSTENATIC NAME: 3,4,5-trihy-droxy-benzoic acid pyridine monosolvate), C(5)H(5)N·C(7)H(6)O(5), the gallic acid mol-ecule is essentially planar (r.m.s deviation = 0.0766 Å for non-H atoms) and is linked to the pyridine mol-ecule by an O-H⋯N hydrogen bond. An intra-molecular O-H⋯O hydrogen bond occurs in the gallic acid mol-ecule. The gallic acid and pyridine mean planes make a dihedral angle 12.6 (3)°. Inter-molecular O-H⋯O and O-H⋯N hydrogen bonding involving the hy-droxy and carboxyl groups and the pyridine mol-ecule, and π-π inter-actions between inversion-related pyridines [centroid-centroid distance = 3.459 (6) Å] and between pyridine and benzene rings [centroid-centroid distance = 3.548 (6) Å], lead to a three-dimensional network in the crystal.
在标题化合物（系统命名：3,4,5-三羟基苯甲酸吡啶单溶剂合物）C₅H₅N·C₇H₆O₅中，没食子酸分子基本呈平面状（非氢原子的均方根偏差为0.0766 Å），并通过O—H⋯N氢键与吡啶分子相连。没食子酸分子内存在O—H⋯O氢键。没食子酸和吡啶的平均平面形成12.6 (3)°的二面角。涉及羟基、羧基和吡啶分子的分子间O—H⋯O和O—H⋯N氢键，以及反演相关吡啶之间[质心 - 质心距离 = 3.459 (6) Å]和吡啶与苯环之间[质心 - 质心距离 = 3.548 (6) Å]的π - π相互作用，导致晶体中形成三维网络。
