J. Jasinski, J. Golen, S. Samshuddin
Aug 15, 2012
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Abstract
Two new pyrazoline derivatives, 3,5-bis(4-fluorophenyl)-4,5-dihydropyrazole-1-carboxamide (1) and 3,5-bis(4-fluorophenyl)-4,5-dihydropyrazole-1-carbothioamide (2), were synthesized by reacting 4,4'-difluoro chalcone with semicarbazide hydrochloride and thiosemicarbazide in ethanolic sodium hydroxide solution. Both the compounds were confirmed by single crystal X-ray diffraction data and supported by IR, NMR, and mass spectral data. In 1, crystal packing is stabilized by N–H…O hydrogen bonds and weak N–H...N, N–H…F and C–H…F intermolecular interactions. In 2, only weak N–H…F and N–H…S intermolecular interactions are observed. Crystal data: C16H13F2N3O, (1), Mr = 301.29, monoclinic, C2/c, a = 17.6219(6) A, b = 10.8735(3) A, c = 15.3216(5) A, β = 102.864(3)°, V = 2862.11(16) A3, Z = 8, T = 173 K, R(F) = 0.0511, wR(F2) = 0.1333; C16H13F2N3S, (2), Mr = 317.35, monoclinic, P21/c, a = 14.339(2) A, b = 11.1478(17) A, c = 9.541(2)(5) A, β = 107.007(18)°, V = 1458.5(5) A3, Z = 4, T = 173 K, R(F) = 0.0413, wR(F2) = 0.0959.