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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...
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/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. |
format | Online Article Text |
id | pubmed-4420055 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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