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4-{[7-(三氟甲基)喹啉-4-基]氨基}-苯磺酰胺-乙醇-甲醇(1/0.47/0.53)

4-{[7-(Trifluoro-meth-yl)quinolin-4-yl]amino}-benzene-sulfonamide-ethanol-methanol (1/0.47/0.53).

作者信息

Ghorab Mostafa M, Al-Said Mansour S, Al-Mishari Abdullah A, Quah Ching Kheng, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2396. doi: 10.1107/S1600536812029698. Epub 2012 Jul 10.

Abstract

In the title compound, C(16)H(12)F(3)N(3)O(2)S·0.47C(2)H(5)OH·0.53CH(3)OH, the quinoline ring system is approximately planar, with a maximum deviation of 0.035 (3) Å, and makes a dihedral angle of 52.67 (9)° with the benzene ring. The F atoms of the -CF(3) group are disordered over two orientations, with refined site occupancies of 0.56 (2) and 0.44 (2). A single solvate site is occupied at random by ethanol or methanol, with refined site occupancies of 0.470 (6) and 0.530 (6), respectively. In the crystal, mol-ecules are linked via N-H⋯O, N-H⋯N, O-H⋯O and C-H⋯O hydrogen bonds, thereby forming sheets lying parallel to (010).

摘要

在标题化合物C(16)H(12)F(3)N(3)O(2)S·0.47C(2)H(5)OH·0.53CH(3)OH中,喹啉环系近似平面,最大偏差为0.035 (3) Å,且与苯环形成52.67 (9)°的二面角。-CF(3)基团的F原子在两个取向间无序,精制的位点占有率分别为0.56 (2)和0.44 (2)。一个溶剂化物位点被乙醇或甲醇随机占据,精制的位点占有率分别为0.470 (6)和0.530 (6)。在晶体中,分子通过N-H⋯O、N-H⋯N、O-H⋯O和C-H⋯O氢键相连,从而形成平行于(010)的片层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b200/3414320/d40fabd2d601/e-68-o2396-fig1.jpg

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