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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...

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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/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.
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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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