Zhang Chang-Peng, Ni Hao, Tu Hai-Yan, Xie Yong-Rong, Yang Rui-Qing
Key Laboratory of Jiangxi University for Functional Materials Chemistry, Department of Chemistry and Life Science, Gannan Normal University, Ganzhou, Jiangxi 341000, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 30;65(Pt 5):o1137-8. doi: 10.1107/S1600536809014767.
IN THE TITLE COMPOUND [SYSTEMATIC NAME: 5-(5,7-dihydr-oxy-4-oxo-4H-chromen-yl)-2-hydroxy-benzene-sulfonic acid dihydrate], C(15)H(10)O(8)S·2H(2)O, the benzopyran-one ring is not coplanar with the phenyl ring, the dihedral angle between them being 41.35 (3)°. No H atom was placed on the sulphonic acid group because it was not possible to distinguish between the two S=O bonds and the S-O bond. In the crystal, the mol-ecules are linked by classical O-H⋯O and C-H⋯O intra- and inter-molecular hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid distance of 3.4523 (14) Å between the 1, 4-pyran-one rings and the benzene rings, and 3.6337 (14) Å between the benzene rings] into a supra-molecular structure.
在标题化合物[系统名称：5-(5,7-二羟基-4-氧代-4H-色烯-3-基)-2-羟基苯磺酸二水合物]，C₁₅H₁₀O₈S·2H₂O中，苯并吡喃酮环与苯环不共面，它们之间的二面角为41.35 (3)°。磺酸基团上未放置H原子，因为无法区分两个S=O键和S-O键。在晶体中，分子通过经典的O-H⋯O和C-H⋯O分子内和分子间氢键以及芳香π-π堆积相互作用[1,4-吡喃酮环与苯环之间的质心-质心距离为3.4523 (14) Å，苯环之间的质心-质心距离为3.6337 (14) Å]连接成超分子结构。
