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N-(3,5-二甲基苯基)-2-硝基苯磺酰胺

N-(3,5-Dimethyl-phen-yl)-2-nitro-benzene-sulfonamide.

作者信息

Chaithanya U, Foro Sabine, Gowda B Thimme

机构信息

Department of Chemistry, Mangalore University, Mangalagangotri 574 199, Mangalore, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Oct 1;68(Pt 10):o2823. doi: 10.1107/S1600536812036926. Epub 2012 Sep 1.

Abstract

The asymmetric unit of the title compound, C(14)H(14)N(2)O(4)S, consists of two crystallographically independent mol-ecules. The mol-ecules are twisted at the S-N bonds with C-S-N-C torsion angles of 44.2 (3) and -49.3 (3)°. The dihedral angles between the benzene rings in the two mol-ecules are 71.53 (7) and 72.11 (7)°. The amide H atoms exhibit bifurcated intra- and inter-molecular hydrogen bonds; the intra-molecular N-H⋯O(N) hydrogen bonds generate S(7) motifs. In the crystal, the independent mol-ecules are separately connected through the inter-molecular N-H⋯O(S) hydrogen bonds, generating a C(4) motif and a helical chain along the b axis for one mol-ecule and an R(2) (2)(8) motif and an inversion dimer for the other. The crystal studied was a pseudo-merohedral twin with twin law (-100/0-10/001), the refined ratio of the twin domains being 0.7876 (12):0.2124 (12).

摘要

标题化合物C(14)H(14)N(2)O(4)S的不对称单元由两个晶体学独立的分子组成。分子在S-N键处发生扭曲,C-S-N-C扭转角分别为44.2 (3)°和 -49.3 (3)°。两个分子中苯环之间的二面角分别为71.53 (7)°和72.11 (7)°。酰胺H原子呈现出分子内和分子间的分叉氢键;分子内N-H⋯O(N)氢键形成S(7) motif。在晶体中,独立的分子通过分子间N-H⋯O(S)氢键分别相连,一个分子沿着b轴形成一个C(4) motif和一条螺旋链,另一个分子形成一个R(2) (2)(8) motif和一个反演二聚体。所研究的晶体为具有孪生定律(-100/0-10/001)的假半面体孪晶,孪晶畴的精修比例为0.7876 (12):0.2124 (12)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0634/3470185/f1a89c79a569/e-68-o2823-fig1.jpg

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