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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...

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Detalles Bibliográficos
Autores principales: Fixler, David E., Newman, Jacob M., Lalancette, Roger A., Thompson, Hugh W.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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).
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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
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