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The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
The asymmetric unit of the title compound, C(15)H(15)N(3)O(3)·0.5H(2)O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (1...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5499261/ https://www.ncbi.nlm.nih.gov/pubmed/28775853 http://dx.doi.org/10.1107/S2056989017007836 |
Sumario: | The asymmetric unit of the title compound, C(15)H(15)N(3)O(3)·0.5H(2)O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° in A and B, respectively. In the crystal, molecules are linked by N—H⋯O, O—H⋯O, C—H⋯O and C—H⋯π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å in A and 3.8182 (14) Å in B]. |
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