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5-羧基-2-(1-氧代-1λ(5)-吡啶-2-基)-1H-咪唑-4-羧酸二甲铵盐

Dimethyl-ammonium 5-carb-oxy-2-(1-oxo-1λ(5)-pyridin-2-yl)-1H-imidazole-4-car-box-yl-ate.

作者信息

Dai Chuntao, Nie Jianhua, Lin Yuehua, Wang Jun

机构信息

Zhongshan Polytechnic, Zhongshan, Guangdong 528404, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2600. doi: 10.1107/S1600536812033557. Epub 2012 Jul 28.

DOI:10.1107/S1600536812033557
PMID:22905022
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3415035/
Abstract

In the title salt, C(2)H(8)N(+)·C(10)H(6)N(3)O(5) (-), the imidazole-carboxyl-ate anion is essentially planar [maximum deviation from the least-squares plane = 0.046 (5) Å], with a dihedral angle between the rings of 2.7 (2)°. This conformation is maintained by the presence of both intra-molecular carb-oxy-carboxyl-ate O-H⋯O and imidazole-oxide N-H⋯O hydrogen bonds. Iin the crystal, cation-carboxyl-ate N-H⋯O and cation-imidazole N-H⋯N hydrogen bonds result in chains along the b axis.

摘要

在标题盐C(2)H(8)N(+)·C(10)H(6)N(3)O(5) (-)中,咪唑羧酸根阴离子基本呈平面状[与最小二乘平面的最大偏差 = 0.046 (5) Å],环之间的二面角为2.7 (2)°。这种构象通过分子内羧基 - 羧酸盐O - H⋯O和咪唑氧化物N - H⋯O氢键得以维持。在晶体中,阳离子 - 羧酸盐N - H⋯O和阳离子 - 咪唑N - H⋯N氢键导致沿b轴形成链状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9bfb/3415035/412684a6a54d/e-68-o2600-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9bfb/3415035/412684a6a54d/e-68-o2600-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9bfb/3415035/412684a6a54d/e-68-o2600-fig1.jpg

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