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Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid
The title 1:1 salt, C(7)H(8)NO(2) (+)·C(5)H(3)N(2)O(2) (−) (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 calorimet...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281118/ https://www.ncbi.nlm.nih.gov/pubmed/30574402 http://dx.doi.org/10.1107/S2056989018016663 |
Sumario: | The title 1:1 salt, C(7)H(8)NO(2) (+)·C(5)H(3)N(2)O(2) (−) (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⋯N(arom) 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. |
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