Cargando…
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...
Autores principales: | , |
---|---|
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 |
_version_ | 1782240192068845568 |
---|---|
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. |
format | Online Article Text |
id | pubmed-3414319 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT rajamanikulandaiya triethylammonium13dimethyl5246trinitrophenylbarbiturate AT kalaivanidoraisamyraja triethylammonium13dimethyl5246trinitrophenylbarbiturate |