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Redetermination of 3-methyl­benzoic acid

The asymmetric unit of the title compound, C(8)H(8)O(2), contains two crystallographically independent mol­ecules, which form dimers linked by O⋯H—O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)° and both methyl groups display rotational disorder. This...

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Autores principales: Moreno-Fuquen, Rodolfo, De Almeida Santos, Regina, Kennedy, Alan R.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3052032/
https://www.ncbi.nlm.nih.gov/pubmed/21522332
http://dx.doi.org/10.1107/S1600536811003849
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author Moreno-Fuquen, Rodolfo
De Almeida Santos, Regina
Kennedy, Alan R.
author_facet Moreno-Fuquen, Rodolfo
De Almeida Santos, Regina
Kennedy, Alan R.
author_sort Moreno-Fuquen, Rodolfo
collection PubMed
description The asymmetric unit of the title compound, C(8)H(8)O(2), contains two crystallographically independent mol­ecules, which form dimers linked by O⋯H—O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)° and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & García-Blanco (1963 ▶). Acta Cryst. 16, 434], in which the authors reported only the unit-cell parameters and space group, without any detailed information on the atomic arrangement. In the crystal, dimers are connected by weak C—H⋯O inter­actions, forming R (2) (2)(10) and R (4) (4)(18) rings along [110] and an infinite zigzag chain of dimers along the [001] direction also occurs.
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spelling pubmed-30520322011-04-26 Redetermination of 3-methyl­benzoic acid Moreno-Fuquen, Rodolfo De Almeida Santos, Regina Kennedy, Alan R. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(8)H(8)O(2), contains two crystallographically independent mol­ecules, which form dimers linked by O⋯H—O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)° and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & García-Blanco (1963 ▶). Acta Cryst. 16, 434], in which the authors reported only the unit-cell parameters and space group, without any detailed information on the atomic arrangement. In the crystal, dimers are connected by weak C—H⋯O inter­actions, forming R (2) (2)(10) and R (4) (4)(18) rings along [110] and an infinite zigzag chain of dimers along the [001] direction also occurs. International Union of Crystallography 2011-02-05 /pmc/articles/PMC3052032/ /pubmed/21522332 http://dx.doi.org/10.1107/S1600536811003849 Text en © Moreno-Fuquen et al. 2011 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
Moreno-Fuquen, Rodolfo
De Almeida Santos, Regina
Kennedy, Alan R.
Redetermination of 3-methyl­benzoic acid
title Redetermination of 3-methyl­benzoic acid
title_full Redetermination of 3-methyl­benzoic acid
title_fullStr Redetermination of 3-methyl­benzoic acid
title_full_unstemmed Redetermination of 3-methyl­benzoic acid
title_short Redetermination of 3-methyl­benzoic acid
title_sort redetermination of 3-methyl­benzoic acid
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3052032/
https://www.ncbi.nlm.nih.gov/pubmed/21522332
http://dx.doi.org/10.1107/S1600536811003849
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