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1-羧甲基-1'-羧甲基-3,3'-[对亚苯基双(氧亚甲基)]二吡啶溴化物二水合物

1-Carboxymethyl-1'-carboxylatomethyl-3,3'-[p-phenylenebis(oxymethylene)]dipyridinium bromide dihydrate.

作者信息

Lian Hong-Lei, Pan Wei-Cheng

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 30;66(Pt 10):o2656. doi: 10.1107/S1600536810037748.

Abstract

In the crystal structure of the title salt, C(22)H(21)N(2)O(6) (+)·Br(-)·2H(2)O, pairs of betaine mol-ecules are bridged by protons (the bridging proton is disordered), forming strong and symmetrical O-H⋯O hydrogen bonds, leading to an infinite chain along the b axis. The water mol-ecules are linked to the betaine mol-ecule and the bromide ion through O-H⋯O and O-H⋯Br inter-actions. The central ring, located on an inversion centre, makes dihedral angles of 1.2 (2)° with the outer rings. One of the carboxylic acid groups is deprotonated.

摘要

在标题盐C(22)H(21)N(2)O(6) (+)·Br(-)·2H(2)O的晶体结构中,甜菜碱分子对通过质子桥连(桥连质子无序),形成强且对称的O-H⋯O氢键,沿b轴形成无限链。水分子通过O-H⋯O和O-H⋯Br相互作用与甜菜碱分子和溴离子相连。位于对称中心的中心环与外环的二面角为1.2 (2)°。其中一个羧酸基团去质子化。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90c2/2983144/6c21567b1f16/e-66-o2656-fig1.jpg

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