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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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Autores principales: Mangaiyarkarasi, Govindan, Kalaivani, Doraisamyraja
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
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.
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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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AT kalaivanidoraisamyraja trimethylammonium524dinitrophenyl26dioxo1236tetrahydropyrimidin4olate0125hydrate