Cargando…
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...
Autores principales: | , , |
---|---|
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 |
_version_ | 1782199611051474944 |
---|---|
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. |
format | Text |
id | pubmed-3052032 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT morenofuquenrodolfo redeterminationof3methylbenzoicacid AT dealmeidasantosregina redeterminationof3methylbenzoicacid AT kennedyalanr redeterminationof3methylbenzoicacid |