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一水合(2-羟乙基)(丙基)氮杂鎓 2-[(2-羧基苯基)二硫烷基]苯甲酸酯

(2-Hydroxy-ethyl)(prop-yl)aza-nium 2-[(2-carboxy-phen-yl)disulfan-yl]benzoate monohydrate.

作者信息

Broker Grant A, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Mar 6;66(Pt 4):o748. doi: 10.1107/S1600536810007658.

DOI:10.1107/S1600536810007658
PMID:21580593
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983894/
Abstract

With the exception of the terminal hydr-oxy group [N-C-C-O = 53.8 (5)°], the cation of the title salt hydrate, C(5)H(14)NO(+)·C(14)H(9)O(4)S(2) (-.)H(2)O, is a straight chain. A twisted conformation is found for the anion [C-S-S-C = -87.44 (16)°]. In the crystal, the anions self-assemble into a helical supra-molecular chain via charge-assisted O-H⋯O(c) hydrogen bonds. These chains are connected into a three-dimensional network via N-H⋯O(c), N-H⋯O(w), O(h)-H⋯O(cb), and O(w)-H⋯O(c) hydrogen-bonding inter-actions (c = carboxyl-ate, w = water, h = hydr-oxy and cb = carbon-yl).

摘要

除末端羟基[N-C-C-O = 53.8 (5)°]外,标题盐水合物C(5)H(14)NO(+)·C(14)H(9)O(4)S(2) (-.)H(2)O的阳离子为直链结构。阴离子呈扭曲构象[C-S-S-C = -87.44 (16)°]。在晶体中,阴离子通过电荷辅助的O-H⋯O(c)氢键自组装成螺旋超分子链。这些链通过N-H⋯O(c)、N-H⋯O(w)、O(h)-H⋯O(cb)和O(w)-H⋯O(c)氢键相互作用连接成三维网络(c = 羧酸盐,w = 水,h = 羟基,cb = 羰基)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/a31227311cd0/e-66-0o748-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/518cb2fc49f6/e-66-0o748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/9d54cae7cf1a/e-66-0o748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/a31227311cd0/e-66-0o748-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/518cb2fc49f6/e-66-0o748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/9d54cae7cf1a/e-66-0o748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/10b4/2983894/a31227311cd0/e-66-0o748-fig3.jpg

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本文引用的文献

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