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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 |
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author | Drozd, K. V. Arkhipov, S. G. Boldyreva, E. V. Perlovich, G. L. |
author_facet | Drozd, K. V. Arkhipov, S. G. Boldyreva, E. V. Perlovich, G. L. |
author_sort | Drozd, K. V. |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6281118 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-62811182018-12-20 Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid Drozd, K. V. Arkhipov, S. G. Boldyreva, E. V. Perlovich, G. L. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2018-11-30 /pmc/articles/PMC6281118/ /pubmed/30574402 http://dx.doi.org/10.1107/S2056989018016663 Text en © Drozd et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Drozd, K. V. Arkhipov, S. G. Boldyreva, E. V. Perlovich, G. L. Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title_full | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title_fullStr | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title_full_unstemmed | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title_short | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B(10)) with pyrazinoic acid |
title_sort | crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin b(10)) with pyrazinoic acid |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281118/ https://www.ncbi.nlm.nih.gov/pubmed/30574402 http://dx.doi.org/10.1107/S2056989018016663 |
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