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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...

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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/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.
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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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AT kalaivanidoraisamyraja isoquinolinium524dinitrophenyl13dimethyl26dioxo1236tetrahydropyrimidin4olatecrystalstructurehirshfeldsurfaceanalysisandpharmacologicalevaluation