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Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate
The asymmetric unit of the title compound, C(17)H(13)Cl(3)N(4)O(2)·0.5C(2)H(6)OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d (6)) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) an...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297958/ https://www.ncbi.nlm.nih.gov/pubmed/22412761 http://dx.doi.org/10.1107/S1600536812008264 |
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author | Abu Thaher, Bassam Koch, Pierre Schollmeyer, Dieter Laufer, Stefan |
author_facet | Abu Thaher, Bassam Koch, Pierre Schollmeyer, Dieter Laufer, Stefan |
author_sort | Abu Thaher, Bassam |
collection | PubMed |
description | The asymmetric unit of the title compound, C(17)H(13)Cl(3)N(4)O(2)·0.5C(2)H(6)OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d (6)) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other molecule, with the directly attached pyridine and trichlorophenyl rings, respectively. The dihedral angles of the pyridine and trichlorophenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and intermolecular hydrogen bonds. The crystal is a nonmerohedral twin with a contribution of 0.488 (1) for the minor twin component. The terminal ethyl group of one molecule and the S atom of DMSO are disordered over two sites. |
format | Online Article Text |
id | pubmed-3297958 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-32979582012-03-12 Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate Abu Thaher, Bassam Koch, Pierre Schollmeyer, Dieter Laufer, Stefan Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(17)H(13)Cl(3)N(4)O(2)·0.5C(2)H(6)OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d (6)) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other molecule, with the directly attached pyridine and trichlorophenyl rings, respectively. The dihedral angles of the pyridine and trichlorophenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and intermolecular hydrogen bonds. The crystal is a nonmerohedral twin with a contribution of 0.488 (1) for the minor twin component. The terminal ethyl group of one molecule and the S atom of DMSO are disordered over two sites. International Union of Crystallography 2012-02-29 /pmc/articles/PMC3297958/ /pubmed/22412761 http://dx.doi.org/10.1107/S1600536812008264 Text en © Abu Thaher et al. 2012 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 | Organic Papers Abu Thaher, Bassam Koch, Pierre Schollmeyer, Dieter Laufer, Stefan Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title_full | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title_fullStr | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title_full_unstemmed | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title_short | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
title_sort | ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1h-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297958/ https://www.ncbi.nlm.nih.gov/pubmed/22412761 http://dx.doi.org/10.1107/S1600536812008264 |
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