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4-羧基-2-甲基-1H-咪唑-3-鎓-5-羧酸盐一水合物

4-Carb-oxy-2-methyl-1H-imidazol-3-ium-5-carboxyl-ate monohydrate.

作者信息

Guo Yu-Ping

机构信息

School of Pharmacy, Jiangxi Science and Technology Normal University, Jiangxi 330013, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Dec 6;65(Pt 1):o22. doi: 10.1107/S1600536808040221.

DOI:10.1107/S1600536808040221
PMID:21581665
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2967941/
Abstract

In the title compound, C(6)H(6)N(2)O(4)·H(2)O, one carboxyl group is deprotonated and one imidazole N atom is protonated. The organic mol-ecule, excluding methyl H atoms, is essentially planar, with an r.m.s. deviation of 0.0156 (1) Å. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link mol-ecules into chains along the b axis; these chains are further linked via O-H⋯O hydrogen bonds involving the water O atoms and carboxyl O atoms, generating a two-dimensional supra-molecular framework.

摘要

在标题化合物C(6)H(6)N(2)O(4)·H(2)O中，一个羧基去质子化，一个咪唑N原子质子化。不包括甲基H原子的有机分子基本呈平面状，均方根偏差为0.0156 (1) Å。在晶体结构中，分子间的N-H⋯O氢键将分子沿b轴连接成链；这些链通过涉及水分子O原子和羧基O原子的O-H⋯O氢键进一步连接，形成二维超分子框架。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0951/2967941/ba0ee3cf31c4/e-65-00o22-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0951/2967941/ffa1a985b806/e-65-00o22-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0951/2967941/ba0ee3cf31c4/e-65-00o22-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0951/2967941/ffa1a985b806/e-65-00o22-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0951/2967941/ba0ee3cf31c4/e-65-00o22-fig2.jpg

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