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Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent
In the anion of the title hydrated molecular salt, C(4)H(8)N(3)O(+)·C(12)H(9)N(4)O(7) (−)·H(2)O [systematic name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate], the 2,4-dinitrophenyl ring is...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4908519/ https://www.ncbi.nlm.nih.gov/pubmed/27308003 http://dx.doi.org/10.1107/S2056989016005247 |
Sumario: | In the anion of the title hydrated molecular salt, C(4)H(8)N(3)O(+)·C(12)H(9)N(4)O(7) (−)·H(2)O [systematic name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate], the 2,4-dinitrophenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37 Å] by 43.24 (8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015 Å. In the crystal, the anions and cations are linked via N—H⋯O hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via O—H⋯O hydrogen bonds involving the water molecule, forming a three-dimensional framework. Within the framework, there are C—H⋯O hydrogen bonds present. The title molecular salt displays anticonvulsant and hypnotic activities. |
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