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2-氯-5-(2-碘苯磺酰胺基)苯甲酸

2-Chloro-5-(2-iodo-benzene-sulfonamido)-benzoic acid.

作者信息

Arshad Muhammad Nadeem, Tahir M Nawaz, Khan Islam Ullah, Siddiqui Waseeq Ahmad, Shafiq Muhammad

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 10;65(Pt 2):o281. doi: 10.1107/S1600536808043869.

Abstract

In the mol-ecule of the title compound, C(13)H(9)ClINO(4)S, the coordination around the S atom is distorted tetra-hedral. The aromatic rings are oriented at a dihedral angle of 74.46 (9)°. Intra-molecular C-H⋯O hydrogen bonds result in the formation of two five- and one six-membered rings, which adopt planar, envelope and twisted conformations, respectively. In the crystal structure, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds link the mol-ecules to form R(2) (2)(8) ring motifs, which are further linked by C-H⋯O hydrogen bonds. π-π contacts between the benzene rings [centroid-centroid distances = 3.709 (3) and 3.772 (3) Å] may further stabilize the structure. The I atom is disordered over two positions, refined with occupancies of ca 0.75 and 0.25.

摘要

在标题化合物C(13)H(9)ClINO(4)S的分子中,S原子周围的配位呈扭曲四面体构型。芳环间的二面角为74.46 (9)°。分子内C-H⋯O氢键导致形成两个五元环和一个六元环,它们分别呈平面、信封和扭曲构象。在晶体结构中,分子间N-H⋯O和O-H⋯O氢键将分子连接形成R(2) (2)(8)环基序,这些环基序通过C-H⋯O氢键进一步相连。苯环之间的π-π接触[质心-质心距离 = 3.709 (3) 和3.772 (3) Å]可能进一步稳定该结构。I原子在两个位置上无序,占有率分别约为0.75和0.25。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3865/2968399/42e27d5bd3c3/e-65-0o281-fig1.jpg

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