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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...

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Autores principales: Abu Thaher, Bassam, Koch, Pierre, Schollmeyer, Dieter, Laufer, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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