5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate

The asymmetric unit of the title compound,, C(4)H(4)N(2)O(5)·0.5C(4)H(8)O(2), contains one molecule of 5,5-dihydroxybarbituric acid with a nearly planar barbiturate ring and half a molecule of 1,4-dioxane. The geometry of the centrosymmetric dioxane molecule is close to an ideal chair conformation....

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Detalles Bibliográficos
Autores principales: Gelbrich, Thomas, Rossi, Denise, Griesser, Ulrich J.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979119/
https://www.ncbi.nlm.nih.gov/pubmed/21579246
http://dx.doi.org/10.1107/S1600536810015321
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author Gelbrich, Thomas
Rossi, Denise
Griesser, Ulrich J.
author_facet Gelbrich, Thomas
Rossi, Denise
Griesser, Ulrich J.
author_sort Gelbrich, Thomas
collection PubMed
description The asymmetric unit of the title compound,, C(4)H(4)N(2)O(5)·0.5C(4)H(8)O(2), contains one molecule of 5,5-dihydroxybarbituric acid with a nearly planar barbiturate ring and half a molecule of 1,4-dioxane. The geometry of the centrosymmetric dioxane molecule is close to an ideal chair conformation. The crystal structure exhibits a complex three-dimensional hydrogen-bonded network. Barbiturate mol­ecules are connected to one another via N—H⋯O=C, O—H⋯O=C and N—H⋯O(hydr­oxy) inter­actions, while the barbituric acid mol­ecule is linked to dioxane by an O—H⋯O contact.
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spelling pubmed-29791192010-12-30 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate Gelbrich, Thomas Rossi, Denise Griesser, Ulrich J. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound,, C(4)H(4)N(2)O(5)·0.5C(4)H(8)O(2), contains one molecule of 5,5-dihydroxybarbituric acid with a nearly planar barbiturate ring and half a molecule of 1,4-dioxane. The geometry of the centrosymmetric dioxane molecule is close to an ideal chair conformation. The crystal structure exhibits a complex three-dimensional hydrogen-bonded network. Barbiturate mol­ecules are connected to one another via N—H⋯O=C, O—H⋯O=C and N—H⋯O(hydr­oxy) inter­actions, while the barbituric acid mol­ecule is linked to dioxane by an O—H⋯O contact. International Union of Crystallography 2010-04-30 /pmc/articles/PMC2979119/ /pubmed/21579246 http://dx.doi.org/10.1107/S1600536810015321 Text en © Gelbrich et al. 2010 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
Gelbrich, Thomas
Rossi, Denise
Griesser, Ulrich J.
5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title_full 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title_fullStr 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title_full_unstemmed 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title_short 5,5-Dihydroxy­barbituric acid 1,4-dioxane hemisolvate
title_sort 5,5-dihydroxy­barbituric acid 1,4-dioxane hemisolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979119/
https://www.ncbi.nlm.nih.gov/pubmed/21579246
http://dx.doi.org/10.1107/S1600536810015321
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AT rossidenise 55dihydroxybarbituricacid14dioxanehemisolvate
AT griesserulrichj 55dihydroxybarbituricacid14dioxanehemisolvate

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