Cargando…

Butallyl­onal 1,4-dioxane hemisolvate

The asymmetric unit of the title compound [systematic name: 5-(1-bromo­prop-2-en-1-yl)-5-sec-butyl­pyrimidine-2,4,6-trione 1,4-dioxane hemisolvate], C(11)H(15)BrN(2)O(3)·0.5C(4)H(8)O(2), contains one half-mol­ecule of 1,4-dioxane and one mol­ecule of butallyl­onal, with an almost planar barbiturate...

Descripción completa

Detalles Bibliográficos
Autores principales: Gelbrich, Thomas, Rossi, Denise, Griesser, Ulrich J.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983364/
https://www.ncbi.nlm.nih.gov/pubmed/21587656
http://dx.doi.org/10.1107/S1600536810038651
_version_ 1782191864478171136
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 [systematic name: 5-(1-bromo­prop-2-en-1-yl)-5-sec-butyl­pyrimidine-2,4,6-trione 1,4-dioxane hemisolvate], C(11)H(15)BrN(2)O(3)·0.5C(4)H(8)O(2), contains one half-mol­ecule of 1,4-dioxane and one mol­ecule of butallyl­onal, with an almost planar barbiturate ring [largest deviation from the mean plane = 0.049 (5) Å]. The centrosymmetric dioxane mol­ecule adopts a nearly ideal chair conformation. The barbiturate mol­ecules are linked together by an N—H⋯O hydrogen bond, giving a single-stranded chain. Additionally, each dioxane mol­ecule acts as a bridge between two anti­parallel strands of hydrogen-bonded barbiturate mol­ecules via two hydrogen bonds, N—H⋯O(dioxane)O⋯H—N. Thus, a ladder structure is obtained, with the connected barbiturate mol­ecules forming the ‘stiles’ and the bridging dioxane mol­ecules the ‘rungs’.
format Text
id pubmed-2983364
institution National Center for Biotechnology Information
language English
publishDate 2010
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-29833642010-12-30 Butallyl­onal 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 [systematic name: 5-(1-bromo­prop-2-en-1-yl)-5-sec-butyl­pyrimidine-2,4,6-trione 1,4-dioxane hemisolvate], C(11)H(15)BrN(2)O(3)·0.5C(4)H(8)O(2), contains one half-mol­ecule of 1,4-dioxane and one mol­ecule of butallyl­onal, with an almost planar barbiturate ring [largest deviation from the mean plane = 0.049 (5) Å]. The centrosymmetric dioxane mol­ecule adopts a nearly ideal chair conformation. The barbiturate mol­ecules are linked together by an N—H⋯O hydrogen bond, giving a single-stranded chain. Additionally, each dioxane mol­ecule acts as a bridge between two anti­parallel strands of hydrogen-bonded barbiturate mol­ecules via two hydrogen bonds, N—H⋯O(dioxane)O⋯H—N. Thus, a ladder structure is obtained, with the connected barbiturate mol­ecules forming the ‘stiles’ and the bridging dioxane mol­ecules the ‘rungs’. International Union of Crystallography 2010-09-30 /pmc/articles/PMC2983364/ /pubmed/21587656 http://dx.doi.org/10.1107/S1600536810038651 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.
Butallyl­onal 1,4-dioxane hemisolvate
title Butallyl­onal 1,4-dioxane hemisolvate
title_full Butallyl­onal 1,4-dioxane hemisolvate
title_fullStr Butallyl­onal 1,4-dioxane hemisolvate
title_full_unstemmed Butallyl­onal 1,4-dioxane hemisolvate
title_short Butallyl­onal 1,4-dioxane hemisolvate
title_sort butallyl­onal 1,4-dioxane hemisolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983364/
https://www.ncbi.nlm.nih.gov/pubmed/21587656
http://dx.doi.org/10.1107/S1600536810038651
work_keys_str_mv AT gelbrichthomas butallylonal14dioxanehemisolvate
AT rossidenise butallylonal14dioxanehemisolvate
AT griesserulrichj butallylonal14dioxanehemisolvate