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5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one
The asymmetric unit of the title compound, C(11)H(12)N(2)O, consists of two crystallographically independent molecules (A and B) with similar geometries. Both molecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole r...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051742/ https://www.ncbi.nlm.nih.gov/pubmed/21523076 http://dx.doi.org/10.1107/S1600536811001589 |
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author | Loh, Wan-Sin Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Venkatesh, M. |
author_facet | Loh, Wan-Sin Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Venkatesh, M. |
author_sort | Loh, Wan-Sin |
collection | PubMed |
description | The asymmetric unit of the title compound, C(11)H(12)N(2)O, consists of two crystallographically independent molecules (A and B) with similar geometries. Both molecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole ring and the attached phenyl ring are 43.28 (12) and 46.88 (11)°, respectively, for A and B. The ethyl unit in molecule B is disordered over two positions with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, each of the independent molecules forms a centrosymmetric dimer with an R (2) (2)(8) ring motif through a pair of N—H⋯O hydrogen bonds. These dimers are further connected into a three-dimensional network by intermolecular N—H⋯O and C—H⋯O hydrogen bonds. Intermolecular C—H⋯π interactions are also present. |
format | Text |
id | pubmed-3051742 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30517422011-04-26 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one Loh, Wan-Sin Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Venkatesh, M. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(11)H(12)N(2)O, consists of two crystallographically independent molecules (A and B) with similar geometries. Both molecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole ring and the attached phenyl ring are 43.28 (12) and 46.88 (11)°, respectively, for A and B. The ethyl unit in molecule B is disordered over two positions with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, each of the independent molecules forms a centrosymmetric dimer with an R (2) (2)(8) ring motif through a pair of N—H⋯O hydrogen bonds. These dimers are further connected into a three-dimensional network by intermolecular N—H⋯O and C—H⋯O hydrogen bonds. Intermolecular C—H⋯π interactions are also present. International Union of Crystallography 2011-01-15 /pmc/articles/PMC3051742/ /pubmed/21523076 http://dx.doi.org/10.1107/S1600536811001589 Text en © Loh et al. 2011 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 Loh, Wan-Sin Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Venkatesh, M. 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title | 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title_full | 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title_fullStr | 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title_full_unstemmed | 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title_short | 5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one |
title_sort | 5-ethyl-4-phenyl-1h-pyrazol-3(2h)-one |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051742/ https://www.ncbi.nlm.nih.gov/pubmed/21523076 http://dx.doi.org/10.1107/S1600536811001589 |
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