Crystal structure of a 1:1 salt of 4-amino­benzoic acid (vitamin B10) with pyrazinoic acid

Acta Crystallographica Section E: Crystallographic Communications

Drozd, K.V.¹  Boldyreva, E.V.²  Arkhipov, S.G.³ 

[1] G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1, Academicheskaya, Ivanovo 153045, Russian Federation;Institute of Solid State Chemistry and Mechanochemistry SB RAS, Kutateladze str. 18, Novosibirsk 630128, Russian Federation;Novosibirsk State University, Pirogova str. 2, Novosibirsk, 630090, Russian Federation

关键词: CRYSTAL STRUCTURE;    4-AMINOBENZOIC ACID;    PYRAZINOIC ACID;    SALT;    HYDROGEN BONDING;    MELTING POINT;   

DOI  :  10.1107/S2056989018016663

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title 1:1 salt, C7H8NO2+·C5H3N2O2− (systematic name: 4-carb­oxy­anilinium pyrazine-2-carboxyl­ate), was synthesized successfully by slow evaporation of a saturated solution from water–ethanol (1:1 v/v) 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 mol­ecule of 4-amino­benzoic acid (PABA) and one mol­ecule of pyrazinoic acid (POA) in the asymmetric unit. In the crystal, the PABA and POA mol­ecules are associated via COOH⋯Narom 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 inter­actions along the b 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.

【 授权许可】

CC BY