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2-苯甲酰基-4-氯苯甲酸苯酯

2-Benzoyl-4-chloro-phenyl benzoate.

作者信息

Begum A Bushra, Al-Ghorbani Mohammed, Sharma Suresh, Gupta Vivek K, Khanum Shaukath Ara

机构信息

Department of Chemistry, Yuvaraja's College, University of Mysore, Mysore 570 005, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 May 31;69(Pt 6):o999-o1000. doi: 10.1107/S1600536813014396. Print 2013 Jun 1.

Abstract

In the title compound, C20H13ClO3, the dihedral angles between the benzoate and the chloro-benzene and benzoyl rings are 68.82 (5) and 53.76 (6)°, respectively, while the dihedral angle between the benzoyl and benzoate rings is 81.17 (5)°. The eight atoms of the benzoyl residue are essentially planar with the exception of the O atom which lies 0.1860 (5) Å out of their mean plane (r.m.s. deviation = 0.97 Å). The nine atoms of benzoate residue are also essentially planar (r.m.s. deviation = 0.20 Å) with the ester O atom showing the greatest deviation [0.407 (12) Å] from their mean plane. In the crystal, mol-ecules are connected into centrosymmetric dimers by pairs of C-H⋯O hydrogen bonds.

摘要

在标题化合物C₂₀H₁₃ClO₃中,苯甲酸酯与氯苯环和苯甲酰环之间的二面角分别为68.82 (5)°和53.76 (6)°,而苯甲酰环与苯甲酸酯环之间的二面角为81.17 (5)°。苯甲酰基残基的八个原子基本处于平面内,除了O原子,它位于其平均平面外0.1860 (5) Å处(均方根偏差 = 0.97 Å)。苯甲酸酯残基的九个原子也基本处于平面内(均方根偏差 = 0.20 Å),酯O原子偏离其平均平面的程度最大[0.407 (12) Å]。在晶体中,分子通过成对的C—H⋯O氢键连接成中心对称的二聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f04d/3685129/7bce7b0143bc/e-69-0o999-fig1.jpg

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