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3-羧基-5-(吡啶-4-基)苯甲酸酯:重新测定

3-Carb-oxy-5-(pyridinium-4-yl)benzoate: a redetermination.

作者信息

Li Shi-Jie, Miao Dong-Liang, Song Wen-Dong, Tong Shao-Wei

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1353. doi: 10.1107/S1600536811016394. Epub 2011 May 7.

Abstract

The title compound, C(13)H(9)NO(4), crystallizes in a zwitterionic form with the pyridine N atom protonated and the carboxyl OH group deprotonated. The benzene and pyridinium rings are inclined with a dihedral angle of 31.42 (14)° between them. A previous report of this stucture claims, we believe incorrectly, that neither of the carboxyl-ate groups is deprotonated [Zhang et al. (2010 ▶). Acta Cryst. E66, o2928-o2928]. In the crystal, inter-molecular O-H⋯O, N-H⋯O and weak C-H⋯O hydrogen-bonding inter-actions link adjacent mol-ecules into a three-dimensional supra-molecular network.

摘要

标题化合物C(13)H(9)NO(4)以两性离子形式结晶,吡啶N原子质子化,羧基OH基团去质子化。苯环和吡啶鎓环之间的二面角为31.42 (14)°。我们认为之前关于该结构的一份报告有误,声称两个羧酸盐基团均未去质子化[Zhang等人(2010 ▶)。Acta Cryst. E66, o2928 - o2928]。在晶体中,分子间的O-H⋯O、N-H⋯O和弱C-H⋯O氢键相互作用将相邻分子连接成三维超分子网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e8e/3120316/daef526f65a9/e-67-o1353-fig1.jpg

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