Gallardo Hugo, Girotto Edivandro, Bortoluzzi Adailton J
Depto. de Química - Universidade Federal de Santa Catarina, 88040-900 - Florianópolis, SC, Brazil.
Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 9;66(Pt 1):o75-6. doi: 10.1107/S1600536809051745.
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.
标题化合物C₁₂H₉F₃N₂O₂的晶体结构在不对称单元中包含两个独立的分子。这些分子化学性质相同，但苯环和吡唑环平均平面之间的二面角存在显著差异，分别为11.62 (13)°和18.17 (11)°。此外，其中一个分子中的三氟甲基显示出F原子的旋转无序，占有率因子分别为0.929 (6)和0.071 (6)。每个分子中的羟基与羰基O原子形成强分子内氢键，形成一个六元环，并迫使甲酰基和吡唑环共面，C-C-C-O扭转角为−0.3(5)°和0°。弱分子间C-H⋯O和C-H⋯F相互作用有助于晶体堆积的稳定。
