Drozd K V, Arkhipov S G, Boldyreva E V, Perlovich G L
G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1, Academicheskaya, Ivanovo 153045, Russian Federation.
Novosibirsk State University, Pirogova str. 2, Novosibirsk, 630090, Russian Federation.
Acta Crystallogr E Crystallogr Commun. 2018 Nov 30;74(Pt 12):1923-1927. doi: 10.1107/S2056989018016663. eCollection 2018 Dec 1.
The title 1:1 salt, CHNO ·CHNO (systematic name: 4-carb-oxy-anilinium pyrazine-2-carboxyl-ate), was synthesized successfully by slow evaporation of a saturated solution from water-ethanol (1:1 /) mixture and characterized by X-ray diffraction (SCXRD, PXRD) and calorimetry (DSC). The crystal structure of the salt was solved and refined at 150 and 293 K. The salt crystallizes with one mol-ecule of 4-amino-benzoic acid (PABA) and one mol-ecule of pyrazinoic acid (POA) in the asymmetric unit. In the crystal, the PABA and POA mol-ecules are associated via COOH⋯N heterosynthons, which are connected by N-H⋯O hydrogen bonds, creating zigzag chains. The chains are further linked by N-H⋯O hydrogen bonds and π-π stacking inter-actions along the axis [centroid-to-centroid distances = 3.7377 (13) and 3.8034 (13) Å at 150 and 293 K, respectively] to form a layered three-dimensional structure.
标题为1:1盐，即CHNO·CHNO（系统名称：4 - 羧基苯胺吡嗪 - 2 - 羧酸盐），通过从水 - 乙醇（1:1 /）混合物中缓慢蒸发饱和溶液成功合成，并通过X射线衍射（单晶X射线衍射、粉末X射线衍射）和量热法（差示扫描量热法）进行表征。该盐的晶体结构在150 K和293 K下解析并精修。该盐在不对称单元中结晶，含有一个4 - 氨基苯甲酸（PABA）分子和一个吡嗪酸（POA）分子。在晶体中，PABA和POA分子通过COOH⋯N杂合成子缔合，这些杂合成子通过N - H⋯O氢键相连，形成锯齿链。这些链通过N - H⋯O氢键和沿 轴的π - π堆积相互作用进一步连接[在150 K和293 K时质心到质心距离分别为3.7377 (13) 和3.8034 (13) Å]，形成层状三维结构。
