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Crystal structure of the α-racemate of methohexital
Molecules of the title compound, C(14)H(18)N(2)O(3) [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (R(b)S(h))/(S(b)R(h)) racemic form], are connected by mutual N—H⋯O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidinetrione...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384543/ https://www.ncbi.nlm.nih.gov/pubmed/25878820 http://dx.doi.org/10.1107/S205698901500105X |
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author | Gelbrich, Thomas Griesser, Ulrich J. |
author_facet | Gelbrich, Thomas Griesser, Ulrich J. |
author_sort | Gelbrich, Thomas |
collection | PubMed |
description | Molecules of the title compound, C(14)H(18)N(2)O(3) [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (R(b)S(h))/(S(b)R(h)) racemic form], are connected by mutual N—H⋯O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidinetrione ring is employed. These interactions result in an inversion dimer which displays a central R (2) (2)(8) ring motif. This dimer is topologically distinct from that of the previously reported (S(b)R(h)) form, which is, however, also based on an R (2) (2)(8) motif. The methyl group at the 1-position of the pyrimidinetrione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio. |
format | Online Article Text |
id | pubmed-4384543 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-43845432015-04-15 Crystal structure of the α-racemate of methohexital Gelbrich, Thomas Griesser, Ulrich J. Acta Crystallogr E Crystallogr Commun Research Communications Molecules of the title compound, C(14)H(18)N(2)O(3) [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (R(b)S(h))/(S(b)R(h)) racemic form], are connected by mutual N—H⋯O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidinetrione ring is employed. These interactions result in an inversion dimer which displays a central R (2) (2)(8) ring motif. This dimer is topologically distinct from that of the previously reported (S(b)R(h)) form, which is, however, also based on an R (2) (2)(8) motif. The methyl group at the 1-position of the pyrimidinetrione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio. International Union of Crystallography 2015-01-24 /pmc/articles/PMC4384543/ /pubmed/25878820 http://dx.doi.org/10.1107/S205698901500105X Text en © Gelbrich and Griesser 2015 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 | Research Communications Gelbrich, Thomas Griesser, Ulrich J. Crystal structure of the α-racemate of methohexital |
title | Crystal structure of the α-racemate of methohexital |
title_full | Crystal structure of the α-racemate of methohexital |
title_fullStr | Crystal structure of the α-racemate of methohexital |
title_full_unstemmed | Crystal structure of the α-racemate of methohexital |
title_short | Crystal structure of the α-racemate of methohexital |
title_sort | crystal structure of the α-racemate of methohexital |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384543/ https://www.ncbi.nlm.nih.gov/pubmed/25878820 http://dx.doi.org/10.1107/S205698901500105X |
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