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Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination

The crystal structure of the title compound, C(7)H(5)BrO(2), was originally studied using photographic data at room temperature with Cu Kα radiation [Ferguson & Sim (1962 ▶). Acta Cryst. 15, 346–350]. The present study was undertaken at 120 K with a CCD diffractometer using Cu Kα radiation, and...

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Autores principales: Kowalska, Kornelia, Trzybiński, Damian, Sikorski, Artur
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257184/
https://www.ncbi.nlm.nih.gov/pubmed/25484717
http://dx.doi.org/10.1107/S160053681402087X
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author Kowalska, Kornelia
Trzybiński, Damian
Sikorski, Artur
author_facet Kowalska, Kornelia
Trzybiński, Damian
Sikorski, Artur
author_sort Kowalska, Kornelia
collection PubMed
description The crystal structure of the title compound, C(7)H(5)BrO(2), was originally studied using photographic data at room temperature with Cu Kα radiation [Ferguson & Sim (1962 ▶). Acta Cryst. 15, 346–350]. The present study was undertaken at 120 K with a CCD diffractometer using Cu Kα radiation, and resulted in improved geometrical parameters. In the mol­ecule, the carb­oxy group is inclined to the benzene ring by 18.7 (2)° and there is a close intra­molecular Br⋯O contact of 3.009 (3) Å. In the crystal, mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with the classical R (2) (2)(8) ring motif for carb­oxy­lic acids. Neighbouring dimers are linked by weak C—H⋯O hydrogen bonds, forming tapes propagating in [1-10]. Adjacent tapes inter­act by slipped parallel π–π inter­actions [inter-centroid distance = 3.991 (2), inter­planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction. Neighbouring columns inter­act dispersively, forming a three-dimensional framework structure.
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spelling pubmed-42571842014-12-05 Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination Kowalska, Kornelia Trzybiński, Damian Sikorski, Artur Acta Crystallogr Sect E Struct Rep Online Data Reports The crystal structure of the title compound, C(7)H(5)BrO(2), was originally studied using photographic data at room temperature with Cu Kα radiation [Ferguson & Sim (1962 ▶). Acta Cryst. 15, 346–350]. The present study was undertaken at 120 K with a CCD diffractometer using Cu Kα radiation, and resulted in improved geometrical parameters. In the mol­ecule, the carb­oxy group is inclined to the benzene ring by 18.7 (2)° and there is a close intra­molecular Br⋯O contact of 3.009 (3) Å. In the crystal, mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with the classical R (2) (2)(8) ring motif for carb­oxy­lic acids. Neighbouring dimers are linked by weak C—H⋯O hydrogen bonds, forming tapes propagating in [1-10]. Adjacent tapes inter­act by slipped parallel π–π inter­actions [inter-centroid distance = 3.991 (2), inter­planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction. Neighbouring columns inter­act dispersively, forming a three-dimensional framework structure. International Union of Crystallography 2014-09-30 /pmc/articles/PMC4257184/ /pubmed/25484717 http://dx.doi.org/10.1107/S160053681402087X Text en © Kowalska et al. 2014 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 Data Reports
Kowalska, Kornelia
Trzybiński, Damian
Sikorski, Artur
Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title_full Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title_fullStr Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title_full_unstemmed Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title_short Crystal structure of 2-bromo­benzoic acid at 120 K: a redetermination
title_sort crystal structure of 2-bromo­benzoic acid at 120 k: a redetermination
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257184/
https://www.ncbi.nlm.nih.gov/pubmed/25484717
http://dx.doi.org/10.1107/S160053681402087X
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