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Genistein-3'-sulfonic acid dihydrate.

ABSTRACT: 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 ?-? 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.

SUBMITTER: Zhang CP

PROVIDER: S-EPMC2977809 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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Genistein-3'-sulfonic acid dihydrate.

Zhang Chang-Peng CP Ni Hao H Tu Hai-Yan HY Xie Yong-Rong YR Yang Rui-Qing RQ

Acta crystallographica. Section E, Structure reports online 20090430 Pt 5

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 hydroge ...[more]

PMID: 21583946

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