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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...

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Autores principales: Loh, Wan-Sin, Fun, Hoong-Kun, Ragavan, R. Venkat, Vijayakumar, V., Venkatesh, M.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
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.
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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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