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

2-溴苯甲酸在 120 K 下的晶体结构:重新测定

阅读:12
作者:Kornelia Kowalska, Damian Trzybiński, Artur Sikorski

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-actions [inter-centroid distance = 3.991 (2), inter-planar distance = 3.509 (2) Å, slippage = 1.900 Å] to form columns approximately along the b-axis direction. Neighbouring columns inter-act dispersively, forming a three-dimensional framework structure.

特别声明

1、本页面内容包含部分的内容是基于公开信息的合理引用;引用内容仅为补充信息,不代表本站立场。

2、若认为本页面引用内容涉及侵权,请及时与本站联系,我们将第一时间处理。

3、其他媒体/个人如需使用本页面原创内容,需注明“来源:[生知库]”并获得授权;使用引用内容的,需自行联系原作者获得许可。

4、投稿及合作请联系:info@biocloudy.com。