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1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-1-yl)ethanone

The crystal structure of the title compound, C(12)H(9)F(3)N(2)O(2), contains two independent mol­ecules in the asymmetric unit. The mol­ecules are chemically identical but exhibit a significant difference in the dihedral angles between the mean planes of the phenyl and pyrazole rings, with values of...

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Detalles Bibliográficos
Autores principales: Gallardo, Hugo, Girotto, Edivandro, Bortoluzzi, Adailton J.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980148/
https://www.ncbi.nlm.nih.gov/pubmed/21580175
http://dx.doi.org/10.1107/S1600536809051745
Descripción
Sumario:The crystal structure of the title compound, C(12)H(9)F(3)N(2)O(2), contains two independent mol­ecules in the asymmetric unit. The mol­ecules are chemically identical but exhibit a significant difference in the dihedral angles between the mean planes of the phenyl and pyrazole rings, with values of of 11.62 (13) and 18.17 (11)°. Moreover, the trifluoro­methyl group in one of the mol­ecules shows rotational disorder of the F atoms, with site occupancy factors of 0.929 (6) and 0.071 (6). The hydroxyl group in each of the mol­ecules shows a strong intra­molecular hydrogen bond with the carbonyl O atom, forming a six-membered ring and forcing the formyl group and pyrazole ring to be coplanarshowing C—C—C—O torsion angles of ?0.3(5)o and 0.°. Weak inter­molecular C—H⋯O and C—H⋯F inter­actions contribute to the stabilization of the crystal packing.