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Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
In the title compound, C(13)H(13)FN(2)O(2)S, the pyrimidine ring adopts a twist-boat conformation with the MeCN and methine-C atoms displaced by 0.0938 (6) and 0.2739 (3) Å, respectively, from the mean plane through the other four atoms of the ring. The 2-fluorobenzene ring is positioned axially an...
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/PMC4645072/ https://www.ncbi.nlm.nih.gov/pubmed/26594554 http://dx.doi.org/10.1107/S2056989015018873 |
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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(13)H(13)FN(2)O(2)S, the pyrimidine ring adopts a twist-boat conformation with the MeCN and methine-C atoms displaced by 0.0938 (6) and 0.2739 (3) Å, respectively, from the mean plane through the other four atoms of the ring. The 2-fluorobenzene ring is positioned axially and forms a dihedral angle of 89.13 (4)° with the mean plane through the pyrimidine ring. The crystal structure features N—H⋯O, N—H⋯S and C—H⋯O hydrogen bonds that link molecules into supramolecular chains along the b axis. These chains are linked into a layer parallel to (10-1) by C—H⋯π interactions; layers stack with no specific interactions between them. |
format | Online Article Text |
id | pubmed-4645072 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46450722015-11-20 Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate Krishnamurthy, M. S. Begum, Noor Shahina Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(13)H(13)FN(2)O(2)S, the pyrimidine ring adopts a twist-boat conformation with the MeCN and methine-C atoms displaced by 0.0938 (6) and 0.2739 (3) Å, respectively, from the mean plane through the other four atoms of the ring. The 2-fluorobenzene ring is positioned axially and forms a dihedral angle of 89.13 (4)° with the mean plane through the pyrimidine ring. The crystal structure features N—H⋯O, N—H⋯S and C—H⋯O hydrogen bonds that link molecules into supramolecular chains along the b axis. These chains are linked into a layer parallel to (10-1) by C—H⋯π interactions; layers stack with no specific interactions between them. International Union of Crystallography 2015-10-14 /pmc/articles/PMC4645072/ /pubmed/26594554 http://dx.doi.org/10.1107/S2056989015018873 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 methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title | Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title_full | Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title_fullStr | Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title_full_unstemmed | Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title_short | Crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
title_sort | crystal structure of methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645072/ https://www.ncbi.nlm.nih.gov/pubmed/26594554 http://dx.doi.org/10.1107/S2056989015018873 |
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