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Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate
In the title molecule, C(23)H(18)F(2)N(2)O(3)S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thiazole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257371/ https://www.ncbi.nlm.nih.gov/pubmed/25553039 http://dx.doi.org/10.1107/S1600536814025008 |
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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 molecule, C(23)H(18)F(2)N(2)O(3)S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thiazole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C—H⋯O hydrogen bonds link molecules related by twofold rotation axes, forming R (2) (2)(10) rings, which are in turn linked by weak C—H⋯N interactions to form chains of rings along [010]. In addition, weak C—H⋯π(arene) interactions link the chains into layers parallel to (001) and π–π interactions with a centroid–centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network. |
format | Online Article Text |
id | pubmed-4257371 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-42573712014-12-31 Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate Krishnamurthy, M. S. Begum, Noor Shahina Acta Crystallogr Sect E Struct Rep Online Data Reports In the title molecule, C(23)H(18)F(2)N(2)O(3)S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thiazole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C—H⋯O hydrogen bonds link molecules related by twofold rotation axes, forming R (2) (2)(10) rings, which are in turn linked by weak C—H⋯N interactions to form chains of rings along [010]. In addition, weak C—H⋯π(arene) interactions link the chains into layers parallel to (001) and π–π interactions with a centroid–centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network. International Union of Crystallography 2014-11-19 /pmc/articles/PMC4257371/ /pubmed/25553039 http://dx.doi.org/10.1107/S1600536814025008 Text en © Krishnamurthy and Begum 2014 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 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title | Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_full | Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_fullStr | Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_full_unstemmed | Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_short | Crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_sort | crystal structure of ethyl 2-(2-fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5h-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257371/ https://www.ncbi.nlm.nih.gov/pubmed/25553039 http://dx.doi.org/10.1107/S1600536814025008 |
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