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

ABSTRACT: The crystal structure of the title compound, C(12)H(9)F(3)N(2)O(2), contains two independent mol-ecules in the asymmetric unit. The mol-ecules 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 trifluoro-methyl group in one of the mol-ecules 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 mol-ecules shows a strong intra-molecular 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 inter-molecular C-H?O and C-H?F inter-actions contribute to the stabilization of the crystal packing.

SUBMITTER: Gallardo H 

PROVIDER: S-EPMC2980148 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature