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2-{[2,8-双(三氟甲基)喹啉-4-基](羟基)甲基}哌啶-1-鎓 3-氨基-5-硝基苯甲酸盐倍半水合物

2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate.

作者信息

de Souza Marcus V N, Wardell James L, Wardell Solange M S V, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3019-20. doi: 10.1107/S160053681104270X. Epub 2011 Oct 22.

DOI:10.1107/S160053681104270X
PMID:22220036
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3247418/
Abstract

The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro-benzoate anion, and three fractionally occupied [i.e. 0.414 (3), 0.627 (6) and 0.459 (5)] disordered water mol-ecules of solvation. The cation has an L shape with a C-C-C-C torsion angle of -102.9 (3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl-ate and nitro groups are essentially coplanar with the benzene ring [O-C-C-C torsion angle = 179.7 (2)° and O-N-C-C torsion angle = -3.9 (3)°]. In the crystal, extensive O-H⋯O, O-H⋯F and N-H⋯·O hydrogen bonding leads to the formation of a layer in the ab plane.

摘要

标题盐溶剂化物C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O的不对称单元包含一个哌啶-1-鎓阳离子、一个3-氨基-5-硝基苯甲酸盐阴离子和三个部分占据的(即0.414 (3)、0.627 (6)和0.459 (5))无序溶剂化水分子。阳离子呈L形,连接喹啉基与阳离子其余部分的原子的C-C-C-C扭转角为-102.9 (3)°。在阴离子中,羧酸盐和硝基与苯环基本共面[O-C-C-C扭转角 = 179.7 (2)°,O-N-C-C扭转角 = -3.9 (3)°]。在晶体中,广泛的O-H⋯O、O-H⋯F和N-H⋯O氢键导致在ab平面形成一层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1886/3247418/ea4d2d0e41ad/e-67-o3019-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1886/3247418/a97b901f4c10/e-67-o3019-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1886/3247418/ea4d2d0e41ad/e-67-o3019-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1886/3247418/a97b901f4c10/e-67-o3019-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1886/3247418/ea4d2d0e41ad/e-67-o3019-fig2.jpg

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