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2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate

The asymmetric unit of the title compound, C(7)H(6)O(5)·0.25H(2)O, contains two mol­ecules of 2,3,4-trihy­droxy­benzoic acid, with similar conformations, and one water mol­ecule which lies on a twofold rotation axis. Both acid mol­ecules are essentially planar [maximum r.m.s deviations = 0.0324 (2)...

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Autores principales: Li, Jin-Hang, Dong, Fu-Yue, Cai, Fang, Yuan, Xiao-Feng, Jiang, Ren-Wang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297886/
https://www.ncbi.nlm.nih.gov/pubmed/22412689
http://dx.doi.org/10.1107/S160053681200709X
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author Li, Jin-Hang
Dong, Fu-Yue
Cai, Fang
Yuan, Xiao-Feng
Jiang, Ren-Wang
author_facet Li, Jin-Hang
Dong, Fu-Yue
Cai, Fang
Yuan, Xiao-Feng
Jiang, Ren-Wang
author_sort Li, Jin-Hang
collection PubMed
description The asymmetric unit of the title compound, C(7)H(6)O(5)·0.25H(2)O, contains two mol­ecules of 2,3,4-trihy­droxy­benzoic acid, with similar conformations, and one water mol­ecule which lies on a twofold rotation axis. Both acid mol­ecules are essentially planar [maximum r.m.s deviations = 0.0324 (2) and 0.0542 (3) Å for the two acid molecules]. The mol­ecular conformations are stabilized by intra­molecular O(phenol)—H⋯O(carbox­yl/phenol) inter­actions. A cyclic inter­molecular association is formed between the two acid and one water mol­ecule [graph set R (3) (3)(12)] involving O—H⋯O hydrogen bonds. The two acid mol­ecules are further linked through a cyclic R (2) (2)(8) carb­oxy­lic acid hydrogen-bonding association, which together with inter­molecular O—H⋯O hydrogen-bonding inter­actions involving the phenol groups and the water mol­ecule, and weak π–π inter­actions [minimum ring centroid separation = 3.731 (3) Å], give a three-dimensional network.
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spelling pubmed-32978862012-03-12 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate Li, Jin-Hang Dong, Fu-Yue Cai, Fang Yuan, Xiao-Feng Jiang, Ren-Wang Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(7)H(6)O(5)·0.25H(2)O, contains two mol­ecules of 2,3,4-trihy­droxy­benzoic acid, with similar conformations, and one water mol­ecule which lies on a twofold rotation axis. Both acid mol­ecules are essentially planar [maximum r.m.s deviations = 0.0324 (2) and 0.0542 (3) Å for the two acid molecules]. The mol­ecular conformations are stabilized by intra­molecular O(phenol)—H⋯O(carbox­yl/phenol) inter­actions. A cyclic inter­molecular association is formed between the two acid and one water mol­ecule [graph set R (3) (3)(12)] involving O—H⋯O hydrogen bonds. The two acid mol­ecules are further linked through a cyclic R (2) (2)(8) carb­oxy­lic acid hydrogen-bonding association, which together with inter­molecular O—H⋯O hydrogen-bonding inter­actions involving the phenol groups and the water mol­ecule, and weak π–π inter­actions [minimum ring centroid separation = 3.731 (3) Å], give a three-dimensional network. International Union of Crystallography 2012-02-24 /pmc/articles/PMC3297886/ /pubmed/22412689 http://dx.doi.org/10.1107/S160053681200709X Text en © Li et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Li, Jin-Hang
Dong, Fu-Yue
Cai, Fang
Yuan, Xiao-Feng
Jiang, Ren-Wang
2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title_full 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title_fullStr 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title_full_unstemmed 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title_short 2,3,4-Trihy­droxy­benzoic acid 0.25-hydrate
title_sort 2,3,4-trihy­droxy­benzoic acid 0.25-hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297886/
https://www.ncbi.nlm.nih.gov/pubmed/22412689
http://dx.doi.org/10.1107/S160053681200709X
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