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Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation
The asymmetric unit of the title salt C(9)H(8)N(+)·C(12)H(9)N(4)O(7) (−), which exhibits anticonvulsant and hypnotic activities, comprises one anion and one cation interacting via an N—H⋯O hydrogen bond. In the anion, the six-membered rings are inclined each to other at 42.78 (9)°. The nitro group...
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/PMC4910318/ https://www.ncbi.nlm.nih.gov/pubmed/27375891 http://dx.doi.org/10.1107/S2056989016005004 |
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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 | The asymmetric unit of the title salt C(9)H(8)N(+)·C(12)H(9)N(4)O(7) (−), which exhibits anticonvulsant and hypnotic activities, comprises one anion and one cation interacting via an N—H⋯O hydrogen bond. In the anion, the six-membered rings are inclined each to other at 42.78 (9)°. The nitro groups in the 2,4-dinitrophenyl fragment attached to the aromatic ring in the para and ortho positions are twisted from its plane by 3.1 (2) and 45.5 (2)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds consolidate the crystal packing. The Hirshfeld surface analysis revealed that O⋯H/H⋯O intermolecular contacts predominate in the crystal packing. |
format | Online Article Text |
id | pubmed-4910318 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-49103182016-07-01 Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation Poornima Devi, Ponnusamy Kalaivani, Doraisamyraja Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title salt C(9)H(8)N(+)·C(12)H(9)N(4)O(7) (−), which exhibits anticonvulsant and hypnotic activities, comprises one anion and one cation interacting via an N—H⋯O hydrogen bond. In the anion, the six-membered rings are inclined each to other at 42.78 (9)°. The nitro groups in the 2,4-dinitrophenyl fragment attached to the aromatic ring in the para and ortho positions are twisted from its plane by 3.1 (2) and 45.5 (2)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds consolidate the crystal packing. The Hirshfeld surface analysis revealed that O⋯H/H⋯O intermolecular contacts predominate in the crystal packing. International Union of Crystallography 2016-03-31 /pmc/articles/PMC4910318/ /pubmed/27375891 http://dx.doi.org/10.1107/S2056989016005004 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 Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title_full | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title_fullStr | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title_full_unstemmed | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title_short | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
title_sort | isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, hirshfeld surface analysis and pharmacological evaluation |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910318/ https://www.ncbi.nlm.nih.gov/pubmed/27375891 http://dx.doi.org/10.1107/S2056989016005004 |
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