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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...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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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 |
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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 [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 |
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