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1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate
In the title molecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supramolecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π intera...
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/PMC3344041/ https://www.ncbi.nlm.nih.gov/pubmed/22589950 http://dx.doi.org/10.1107/S1600536812010598 |
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author | Wardell, Solange M. S. V. Tiekink, Edward R. T. Wardell, James L. |
author_facet | Wardell, Solange M. S. V. Tiekink, Edward R. T. Wardell, James L. |
author_sort | Wardell, Solange M. S. V. |
collection | PubMed |
description | In the title molecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supramolecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π interactions involving the sulfonamide benzene ring interacting with the N- and C-bound benzene rings [centroid–centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%. |
format | Online Article Text |
id | pubmed-3344041 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33440412012-05-15 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate Wardell, Solange M. S. V. Tiekink, Edward R. T. Wardell, James L. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title molecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supramolecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π interactions involving the sulfonamide benzene ring interacting with the N- and C-bound benzene rings [centroid–centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%. International Union of Crystallography 2012-03-17 /pmc/articles/PMC3344041/ /pubmed/22589950 http://dx.doi.org/10.1107/S1600536812010598 Text en © Wardell 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 Wardell, Solange M. S. V. Tiekink, Edward R. T. Wardell, James L. 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title | 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title_full | 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title_fullStr | 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title_full_unstemmed | 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title_short | 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate |
title_sort | 1-(4-methylphenyl)-3-phenyl-1h-pyrazol-5-yl 4-nitrobenzenesulfonate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344041/ https://www.ncbi.nlm.nih.gov/pubmed/22589950 http://dx.doi.org/10.1107/S1600536812010598 |
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