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2,3,4-Trihy-droxy-benzoic acid 0.25-hydrate.

ABSTRACT: The asymmetric unit of the title compound, C(7)H(6)O(5)·0.25H(2)O, contains two mol-ecules of 2,3,4-trihy-droxy-benzoic acid, with similar conformations, and one water mol-ecule which lies on a twofold rotation axis. Both acid mol-ecules are essentially planar [maximum r.m.s deviations = 0.0324?(2) and 0.0542?(3)?Å for the two acid molecules]. The mol-ecular conformations are stabilized by intra-molecular O(phenol)-H?O(carbox-yl/phenol) inter-actions. A cyclic inter-molecular association is formed between the two acid and one water mol-ecule [graph set R(3) (3)(12)] involving O-H?O hydrogen bonds. The two acid mol-ecules are further linked through a cyclic R(2) (2)(8) carb-oxy-lic acid hydrogen-bonding association, which together with inter-molecular O-H?O hydrogen-bonding inter-actions involving the phenol groups and the water mol-ecule, and weak ?-? inter-actions [minimum ring centroid separation = 3.731?(3)?Å], give a three-dimensional network.

SUBMITTER: Li JH

PROVIDER: S-EPMC3297886 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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2,3,4-Trihy-droxy-benzoic acid 0.25-hydrate.

Li Jin-Hang JH Dong Fu-Yue FY Cai Fang F Yuan Xiao-Feng XF Jiang Ren-Wang RW

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

The asymmetric unit of the title compound, C(7)H(6)O(5)·0.25H(2)O, contains two mol-ecules of 2,3,4-trihy-droxy-benzoic acid, with similar conformations, and one water mol-ecule which lies on a twofold rotation axis. Both acid mol-ecules are essentially planar [maximum r.m.s deviations = 0.0324 (2) and 0.0542 (3) Å for the two acid molecules]. The mol-ecular conformations are stabilized by intra-molecular O(phenol)-H⋯O(carbox-yl/phenol) inter-actions. A cyclic inter-molecular association is form ...[more]

PMID: 22412689

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