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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)...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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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. |
format | Online Article Text |
id | pubmed-3297886 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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