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Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate

In the title compound, C(14)H(14)F(4)N(2)O(3)S, the central di­hydro­pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro­benzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluoro­benzene ring is positioned axially and bis­ects the pyrimidine ring with...

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Detalles Bibliográficos
Autores principales: Krishnamurthy, M. S., Begum, Noor Shahina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420055/
https://www.ncbi.nlm.nih.gov/pubmed/25995898
http://dx.doi.org/10.1107/S2056989015005836
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author Krishnamurthy, M. S.
Begum, Noor Shahina
author_facet Krishnamurthy, M. S.
Begum, Noor Shahina
author_sort Krishnamurthy, M. S.
collection PubMed
description In the title compound, C(14)H(14)F(4)N(2)O(3)S, the central di­hydro­pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro­benzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluoro­benzene ring is positioned axially and bis­ects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C—H⋯F, N—H⋯S and N—H⋯O hydrogen bonds, which link the mol­ecules into a three-dimensional network.
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spelling pubmed-44200552015-05-20 Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate Krishnamurthy, M. S. Begum, Noor Shahina Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(14)H(14)F(4)N(2)O(3)S, the central di­hydro­pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro­benzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluoro­benzene ring is positioned axially and bis­ects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C—H⋯F, N—H⋯S and N—H⋯O hydrogen bonds, which link the mol­ecules into a three-dimensional network. International Union of Crystallography 2015-04-02 /pmc/articles/PMC4420055/ /pubmed/25995898 http://dx.doi.org/10.1107/S2056989015005836 Text en © Krishnamurthy and Begum 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 Data Reports
Krishnamurthy, M. S.
Begum, Noor Shahina
Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title_full Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title_fullStr Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title_full_unstemmed Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title_short Crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
title_sort crystal structure of ethyl 6-(2-fluoro­phen­yl)-4-hy­droxy-2-sulfanyl­idene-4-tri­fluoro­meth­yl-1,3-diazinane-5-carboxyl­ate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420055/
https://www.ncbi.nlm.nih.gov/pubmed/25995898
http://dx.doi.org/10.1107/S2056989015005836
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