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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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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 |
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author | Poornima Devi, Ponnusamy Kalaivani, Doraisamyraja |
author_facet | Poornima Devi, Ponnusamy Kalaivani, Doraisamyraja |
author_sort | Poornima Devi, Ponnusamy |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-4908519 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-49085192016-06-15 Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent Poornima Devi, Ponnusamy Kalaivani, Doraisamyraja Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2016-04-05 /pmc/articles/PMC4908519/ /pubmed/27308003 http://dx.doi.org/10.1107/S2056989016005247 Text en © Poornima Devi and Kalaivani 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Poornima Devi, Ponnusamy Kalaivani, Doraisamyraja Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title_full | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title_fullStr | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title_full_unstemmed | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title_short | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
title_sort | crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4908519/ https://www.ncbi.nlm.nih.gov/pubmed/27308003 http://dx.doi.org/10.1107/S2056989016005247 |
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