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Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate
The asymmetric unit of the title salt C(3)H(10)N(+)·C(10)H(5)N(4)O(7) (−)·0.125H(2)O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule. In one of the cations, the...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629635/ https://www.ncbi.nlm.nih.gov/pubmed/23634122 http://dx.doi.org/10.1107/S1600536813007915 |
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author | Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja |
author_facet | Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja |
author_sort | Mangaiyarkarasi, Govindan |
collection | PubMed |
description | The asymmetric unit of the title salt C(3)H(10)N(+)·C(10)H(5)N(4)O(7) (−)·0.125H(2)O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538 (8) and 0.462 (8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77 (6) and 46.55 (7)°. In the crystal, N—H⋯O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R (2) (2)(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water molecule were not located nor included in the refinement. |
format | Online Article Text |
id | pubmed-3629635 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36296352013-04-30 Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title salt C(3)H(10)N(+)·C(10)H(5)N(4)O(7) (−)·0.125H(2)O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538 (8) and 0.462 (8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77 (6) and 46.55 (7)°. In the crystal, N—H⋯O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R (2) (2)(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water molecule were not located nor included in the refinement. International Union of Crystallography 2013-03-28 /pmc/articles/PMC3629635/ /pubmed/23634122 http://dx.doi.org/10.1107/S1600536813007915 Text en © Mangaiyarkarasi and Kalaivani 2013 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 | Organic Papers Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title | Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title_full | Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title_fullStr | Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title_full_unstemmed | Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title_short | Trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
title_sort | trimethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 0.125-hydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629635/ https://www.ncbi.nlm.nih.gov/pubmed/23634122 http://dx.doi.org/10.1107/S1600536813007915 |
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