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Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate

In the title mol­ecular salt [systematic name: triethyl­ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro­phen­yl)-1,2,3,6-tetra­hydro­pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (−), the dihedral angle between the aromatic rings in the anion is 46.88 (8)°. The nitro group para to the ring j...

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Autores principales: Rajamani, Kulandaiya, Kalaivani, Doraisamyraja
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414319/
https://www.ncbi.nlm.nih.gov/pubmed/22904852
http://dx.doi.org/10.1107/S1600536812030450
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author Rajamani, Kulandaiya
Kalaivani, Doraisamyraja
author_facet Rajamani, Kulandaiya
Kalaivani, Doraisamyraja
author_sort Rajamani, Kulandaiya
collection PubMed
description In the title mol­ecular salt [systematic name: triethyl­ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro­phen­yl)-1,2,3,6-tetra­hydro­pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (−), the dihedral angle between the aromatic rings in the anion is 46.88 (8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76 (3)°], but the two ortho-nitro groups are substanti­ally twisted from the ring plane, by 47.91 (2) and 42.90 (1)°. In the crystal, the cation and anion are linked by an N—H⋯O=C hydrogen bond; these dimeric associations are further connected by weak C—H⋯O bonds to form linear supra­molecular chains extending in the [001] direction.
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spelling pubmed-34143192012-08-17 Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate Rajamani, Kulandaiya Kalaivani, Doraisamyraja Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title mol­ecular salt [systematic name: triethyl­ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro­phen­yl)-1,2,3,6-tetra­hydro­pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (−), the dihedral angle between the aromatic rings in the anion is 46.88 (8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76 (3)°], but the two ortho-nitro groups are substanti­ally twisted from the ring plane, by 47.91 (2) and 42.90 (1)°. In the crystal, the cation and anion are linked by an N—H⋯O=C hydrogen bond; these dimeric associations are further connected by weak C—H⋯O bonds to form linear supra­molecular chains extending in the [001] direction. International Union of Crystallography 2012-07-10 /pmc/articles/PMC3414319/ /pubmed/22904852 http://dx.doi.org/10.1107/S1600536812030450 Text en © Kalaivani and Rajamani 2012 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
Rajamani, Kulandaiya
Kalaivani, Doraisamyraja
Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title_full Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title_fullStr Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title_full_unstemmed Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title_short Triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
title_sort triethyl­ammonium 1,3-dimethyl-5-(2,4,6-trinitro­phenyl)barbiturate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414319/
https://www.ncbi.nlm.nih.gov/pubmed/22904852
http://dx.doi.org/10.1107/S1600536812030450
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