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Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate
In the title molecule, C(20)H(22)N(2)O(4)S, the pyrimidine ring is in a flattened half-chair conformation and the 3-methoxyphenyl substituent is in an axial arrangement. The thiazole ring forms a dihedral angle of 81.3 (1)° with the benzene ring. In the crystal, weak C—H⋯S interactions link mol...
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/PMC4257338/ https://www.ncbi.nlm.nih.gov/pubmed/25484830 http://dx.doi.org/10.1107/S1600536814023162 |
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author | Prasad, N. L. Krishnamurthy, M. S. Nagarajaiah, H. Begum, Noor Shahina |
author_facet | Prasad, N. L. Krishnamurthy, M. S. Nagarajaiah, H. Begum, Noor Shahina |
author_sort | Prasad, N. L. |
collection | PubMed |
description | In the title molecule, C(20)H(22)N(2)O(4)S, the pyrimidine ring is in a flattened half-chair conformation and the 3-methoxyphenyl substituent is in an axial arrangement. The thiazole ring forms a dihedral angle of 81.3 (1)° with the benzene ring. In the crystal, weak C—H⋯S interactions link molecules into chains along [001]. In addition, there are π–π interactions between inversion-related thiazole rings with a centroid–centroid distance of 3.529 (2) Å. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.52 (3):0.48 (2). |
format | Online Article Text |
id | pubmed-4257338 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-42573382014-12-05 Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate Prasad, N. L. Krishnamurthy, M. S. Nagarajaiah, H. Begum, Noor Shahina Acta Crystallogr Sect E Struct Rep Online Data Reports In the title molecule, C(20)H(22)N(2)O(4)S, the pyrimidine ring is in a flattened half-chair conformation and the 3-methoxyphenyl substituent is in an axial arrangement. The thiazole ring forms a dihedral angle of 81.3 (1)° with the benzene ring. In the crystal, weak C—H⋯S interactions link molecules into chains along [001]. In addition, there are π–π interactions between inversion-related thiazole rings with a centroid–centroid distance of 3.529 (2) Å. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.52 (3):0.48 (2). International Union of Crystallography 2014-10-29 /pmc/articles/PMC4257338/ /pubmed/25484830 http://dx.doi.org/10.1107/S1600536814023162 Text en © Prasad et al. 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 Prasad, N. L. Krishnamurthy, M. S. Nagarajaiah, H. Begum, Noor Shahina Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title | Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_full | Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_fullStr | Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_full_unstemmed | Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_short | Crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5H-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
title_sort | crystal structure of 2-acetyl-5-(3-methoxyphenyl)-3,7-dimethyl-5h-1,3-thiazolo[3,2-a]pyrimidine-6-carboxylate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257338/ https://www.ncbi.nlm.nih.gov/pubmed/25484830 http://dx.doi.org/10.1107/S1600536814023162 |
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