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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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Detalles Bibliográficos
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
Descripción
Sumario: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.