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4-氨基-N-(4,6-二甲基嘧啶-2-基)苯磺酰胺-4-硝基苯甲酸(1/1)

4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-sulfonamide-4-nitro-benzoic acid (1/1).

作者信息

Smith Graham, Wermuth Urs D

机构信息

Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1649-50. doi: 10.1107/S1600536812019563. Epub 2012 May 5.

Abstract

In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H⋯O(carb-oxy) and carbox-yl-pyrimidine O-H⋯N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)]. The dihedral angles between the rings in the sulfonamide molecules are 78.77 (8) and 82.33 (9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19 (9) and 7.02 (10)°. A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups. Between neighbouring two-dimensional arrays there are two types of aromatic π-π stacking inter-actions involving either one of the pyrimidine rings and a 4-nitro-benzoic acid mol-ecule [minimum ring centroid separation = 3.5886 (9) Å] or two acid mol-ecules [minimum ring centroid separation = 3.7236 (10) Å].

摘要

在标题共晶体C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S的不对称单元中,有两个独立但构象相似的异二聚体,它们通过分子间的N-H⋯O(羧基)和羧基-嘧啶O-H⋯N氢键对形成,形成一个环状基序[图集R(2)(2)(8)]。磺酰胺分子中环之间的二面角为78.77 (8)°和82.33 (9)°,而酸中环与CO(2)H基团之间的二面角为2.19 (9)°和7.02 (10)°。通过NH(2)和砜基团之间的氢键缔合,由异二聚体单元生成了一个平行于ab平面的二维结构。在相邻的二维阵列之间,存在两种类型的芳香π-π堆积相互作用,涉及嘧啶环之一与4-硝基苯甲酸分子[最小环心间距 = 3.5886 (9) Å]或两个酸分子[最小环心间距 = 3.7236 (10) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e242/3379250/6c1adcce69b8/e-68-o1649-fig1.jpg

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