Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium bromide 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate

Kathiravan P.; Balakrishnan T.; Venkatesan P.; Ramamurthi K.; Percino M.J.; Thamotharan S.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate

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Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate

机译：1-羧基-2-（3,4-二羟基苯基）乙-1-溴化铵2-铵-3-（3,4-二羟基苯基）丙酸酯的晶体结构和Hirshfeld表面分析

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In the title molecular salt, C9H12NO4+·Br−·C9H11NO4, one of the dopa molecules is in the cationic form in which the α-amino group is protonated and the α-carboxylic acid group is uncharged, while the second dopa molecule is in the zwitterion form. The Br− anion occupies a special position and is located on a twofold rotation axis. The two dopa molecules are interconnected by short O—H⋯O hydrogen bonds. In the crystal, the various units are linked by O—H⋯O, N—H⋯Br and N—H⋯O hydrogen bonds, forming a three-dimensional framework. The title compound was refined as an inversion twin with an absolute structure parameter of 0.023 (8).

机译：在标题分子盐C9H12NO4 +·Br-·C9H11NO4中，多巴分子之一为阳离子形式，其中α-氨基被质子化且α-羧酸基不带电，而第二个多巴分子处于两性离子形式。 Br-阴离子占据特殊的位置，并位于双重旋转轴上。这两个多巴分子通过短O-H = O氢键相互连接。在晶体中，各个单元通过OH-O，NH-Br和NH-O氢键连接，形成三维骨架。将该标题化合物精制为具有绝对结构参数为0.023（8）的反相孪晶。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2016年第11期|共5页
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Kathiravan P.; Balakrishnan T.; Venkatesan P.; Ramamurthi K.; Percino M.J.; Thamotharan S.;
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机译：1-羧基-2-（3,4-二羟基苯基）乙-1-溴化铵2-氨基-3-（3,4-二羟基苯基）丙酸酯的晶体结构和Hirshfeld表面分析

Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium bromide 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate

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Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate