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N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate
In the title hydrated molecular salt, C(6)H(16)NO(+)·C(10)H(5)N(4)O(7) (−)·1.5H(2)O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 3...
Autores principales: | , |
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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/PMC3685026/ https://www.ncbi.nlm.nih.gov/pubmed/23795045 http://dx.doi.org/10.1107/S1600536813012257 |
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author | Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja |
author_facet | Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja |
author_sort | Mangaiyarkarasi, Govindan |
collection | PubMed |
description | In the title hydrated molecular salt, C(6)H(16)NO(+)·C(10)H(5)N(4)O(7) (−)·1.5H(2)O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the ‘arms’ of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N—H⋯O and O—H⋯O hydrogen bonds, which generate R (2) (2)(8) loops. Further N—H⋯O and O—H⋯O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied. |
format | Online Article Text |
id | pubmed-3685026 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36850262013-06-21 N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate Mangaiyarkarasi, Govindan Kalaivani, Doraisamyraja Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title hydrated molecular salt, C(6)H(16)NO(+)·C(10)H(5)N(4)O(7) (−)·1.5H(2)O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the ‘arms’ of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N—H⋯O and O—H⋯O hydrogen bonds, which generate R (2) (2)(8) loops. Further N—H⋯O and O—H⋯O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied. International Union of Crystallography 2013-05-11 /pmc/articles/PMC3685026/ /pubmed/23795045 http://dx.doi.org/10.1107/S1600536813012257 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 N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title |
N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title_full |
N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title_fullStr |
N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title_full_unstemmed |
N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title_short |
N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
title_sort | n,n-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685026/ https://www.ncbi.nlm.nih.gov/pubmed/23795045 http://dx.doi.org/10.1107/S1600536813012257 |
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