Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Poornima Devi, Ponnusamy, Kalaivani, Doraisamyraja
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
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
_version_ 1782437696770146304
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
work_keys_str_mv AT poornimadeviponnusamy crystalstructureofcreatininium524dinitrophenyl13dimethylbarbituratemonohydrateapotentialanticonvulsantagent
AT kalaivanidoraisamyraja crystalstructureofcreatininium524dinitrophenyl13dimethylbarbituratemonohydrateapotentialanticonvulsantagent