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3-Acetylbenzoic acid
In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar molecules [the carboxyl group makes a dihedral angle of 4.53 (7)° with the plane of the ring, while the acid group forms a dihedral angle of 3.45 (8)° to the ring] aggregate by centrosymmetric hydrogen-bond pairing of...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3006848/ https://www.ncbi.nlm.nih.gov/pubmed/21587832 http://dx.doi.org/10.1107/S1600536810021094 |
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author | Fixler, David E. Newman, Jacob M. Lalancette, Roger A. Thompson, Hugh W. |
author_facet | Fixler, David E. Newman, Jacob M. Lalancette, Roger A. Thompson, Hugh W. |
author_sort | Fixler, David E. |
collection | PubMed |
description | In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar molecules [the carboxyl group makes a dihedral angle of 4.53 (7)° with the plane of the ring, while the acid group forms a dihedral angle of 3.45 (8)° to the ring] aggregate by centrosymmetric hydrogen-bond pairing of ordered carboxyl groups. This yields dimers which have two orientations in a unit cell, creating a herringbone pattern. In addition, two close C—H⋯O intermolecular contacts exist: one is between a methyl H atom and the ketone of a symmetry-related molecule and the other involves a benzene H atom and the carboxyl group O atom of another molecule. The crystal studied was a non-merohedral twin with twin law [100, 0[Image: see text]0, [Image: see text]0[Image: see text]] and a domain ratio of 0.8104(14): 0.1896(14). |
format | Text |
id | pubmed-3006848 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30068482010-12-30 3-Acetylbenzoic acid Fixler, David E. Newman, Jacob M. Lalancette, Roger A. Thompson, Hugh W. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar molecules [the carboxyl group makes a dihedral angle of 4.53 (7)° with the plane of the ring, while the acid group forms a dihedral angle of 3.45 (8)° to the ring] aggregate by centrosymmetric hydrogen-bond pairing of ordered carboxyl groups. This yields dimers which have two orientations in a unit cell, creating a herringbone pattern. In addition, two close C—H⋯O intermolecular contacts exist: one is between a methyl H atom and the ketone of a symmetry-related molecule and the other involves a benzene H atom and the carboxyl group O atom of another molecule. The crystal studied was a non-merohedral twin with twin law [100, 0[Image: see text]0, [Image: see text]0[Image: see text]] and a domain ratio of 0.8104(14): 0.1896(14). International Union of Crystallography 2010-06-05 /pmc/articles/PMC3006848/ /pubmed/21587832 http://dx.doi.org/10.1107/S1600536810021094 Text en © Fixler et al. 2010 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 Fixler, David E. Newman, Jacob M. Lalancette, Roger A. Thompson, Hugh W. 3-Acetylbenzoic acid |
title | 3-Acetylbenzoic acid |
title_full | 3-Acetylbenzoic acid |
title_fullStr | 3-Acetylbenzoic acid |
title_full_unstemmed | 3-Acetylbenzoic acid |
title_short | 3-Acetylbenzoic acid |
title_sort | 3-acetylbenzoic acid |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3006848/ https://www.ncbi.nlm.nih.gov/pubmed/21587832 http://dx.doi.org/10.1107/S1600536810021094 |
work_keys_str_mv | AT fixlerdavide 3acetylbenzoicacid AT newmanjacobm 3acetylbenzoicacid AT lalancetterogera 3acetylbenzoicacid AT thompsonhughw 3acetylbenzoicacid |