Synthesis, Characterization and Crystal Structure of 1-3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-ylpropan-1-one

摘要

The title compound, 1-[3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one (2), is udsynthesized by the reaction of 4,4'-difluoro chalcone (1) and hydrazine hydrate in propionic acid. udThe synthesized compound (2) is well characterized by IR, 1H-NMR, 13C-NMR, LCMS data and udelemental analysis. The proposed structure is further confirmed by determining its single crystal udXRD data. The compound crystallizes in the monoclinic space group P21/c, with a = 9.9470 (1) udÅ, b = 14.7200 (2) Å, c = 12.7390 (2) Å, β = 122.0700(4)°, V = 1580.61 (4) Å3ud, Z = 4, S = 0.95, udR[F2ud > 2σ(F2ud)] = 0.085, wR(F2ud) = 0.247. The pyrazole ring adopts an envelope conformation udand makes the dihedral angles of 2.8(2) and 81.9(3)°, respectively, with the two fluorosubstituted benzene rings. The dihedral angle between the two fluoro-substituted benzene rings is ud79.6(3)°. The crystal packing is stabilized by C—H...O hydrogen bonds, forming zigzag C(7) udchains along [001].