1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate
In the title molecule, C22H17N3O5S, 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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2012-04-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536812010598 |
| _version_ | 1818322081135198208 |
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| author | Solange M. S. V. Wardell Edward R. T. Tiekink James L. Wardell |
| author_facet | Solange M. S. V. Wardell Edward R. T. Tiekink James L. Wardell |
| author_sort | Solange M. S. V. Wardell |
| collection | DOAJ |
| description | In the title molecule, C22H17N3O5S, 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%. |
| first_indexed | 2024-12-13T10:51:07Z |
| format | Article |
| id | doaj.art-753f227de0744b6395e6fce742475bdd |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-13T10:51:07Z |
| publishDate | 2012-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-753f227de0744b6395e6fce742475bdd2022-12-21T23:49:50ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682012-04-01684o1086o108710.1107/S16005368120105981-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonateSolange M. S. V. WardellEdward R. T. TiekinkJames L. WardellIn the title molecule, C22H17N3O5S, 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%.http://scripts.iucr.org/cgi-bin/paper?S1600536812010598 |
| spellingShingle | Solange M. S. V. Wardell Edward R. T. Tiekink James L. Wardell 1-(4-Methylphenyl)-3-phenyl-1H-pyrazol-5-yl 4-nitrobenzenesulfonate Acta Crystallographica Section E |
| 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 |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536812010598 |
| work_keys_str_mv | AT solangemsvwardell 14methylphenyl3phenyl1hpyrazol5yl4nitrobenzenesulfonate AT edwardrttiekink 14methylphenyl3phenyl1hpyrazol5yl4nitrobenzenesulfonate AT jameslwardell 14methylphenyl3phenyl1hpyrazol5yl4nitrobenzenesulfonate |