首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >4-Amino­benzoic acid 4-methyl­pyridine/4-methyl­pyridinium 4-amino­benzoate 0.58/0.42: a redetermination from the original data
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4-Amino­benzoic acid 4-methyl­pyridine/4-methyl­pyridinium 4-amino­benzoate 0.58/0.42: a redetermination from the original data

机译:4-氨基­酸4-甲基­吡啶/ 4-甲基­4-氨基­苯甲酸0.58 / 0.42:从原始数据重新确定

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摘要

The title structure, 4-amino­benzoic acid 4-methyl­pyridine/4-methyl­pyridinium 4-amino­benzoate 0.58/0.42, 0.58(C6H7N·C7H7NO2)·0.42(C6H8N+·C7H6NO2 ), has been redetermined from the data published by Kumar et al. (2015). Acta Cryst. E>71, o125-o126. The improvement of the present redetermination consists in the introduction of disorder of the methyl group over two positions as well as in the correction of the positional parameters of the hydrogen atoms that are involved in the O—H⋯N or N—H⋯O hydrogen bonds. After the correction, the hydroxyl hydrogen atom turned out to be disordered over two positions about the centre of the O⋯N bond, which is relatively long [2.642 (2) Å], while the H atoms of the primary amine group account more realistically for the hydrogen-bond pattern after the removal of the positional constraints. All the O—H⋯N or N—H⋯O hydrogen bonds which are present in the title structure are of moderate strength.
机译:标题结构4-氨基苯甲酸4-甲基吡啶/ 4-甲基吡啶-4-氨基苯甲酸0.58 / 0.42,0.58(C6H7N·C7H7NO2)·0.42(C6H8N + ·C7H6NO2 - ),已根据Kumar等人发布的数据重新确定。 (2015)。 Acta Cryst。 E > 71 ,o125-o126。本发明的重新确定的改进在于在两个位置上引入甲基的无序以及校正在OH-N或NH-H中所涉及的氢原子的位置参数债券。校正后,羟基氢原子在O⋯N键中心附近的两个位置上无序,后者相对较长[2.642(2)Å],而伯胺基团的H原子更为真实对于去除位置约束后的氢键模式。标题结构中存在的所有OHHN或NHOH氢键均具有中等强度。

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