Crystal structure of 2-bromo-benzoic acid at 120 K: a redetermination.

ABSTRACT: The crystal structure of the title compound, C7H5BrO2, 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 mol-ecule, the carb-oxy group is inclined to the benzene ring by 18.7 (2)° and there is a close intra-molecular Br⋯O contact of 3.009 (3) Å. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with the classical R 2 (2)(8) ring motif for carb-oxy-lic acids. Neighbouring dimers are linked by weak C-H⋯O hydrogen bonds, forming tapes propagating in [1-10]. Adjacent tapes inter-act by slipped parallel π-π inter-ac

SUBMITTER: Kowalska K 

PROVIDER: S-EPMC4257184 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature