Synthesis,Crystal Structure and Biological Activities of N-(4-Cyanopyrazole-3-yl)-α-(3,5-difluorophe

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The title compound has been synthesized by the addition reaction of N-(4-cyano- pyrazole-3-yl)-3,5-difluorophenyl-imine and diisopropyl phosphate. Its structure was confirmed by means of IR, 1H NMR and elemental analysis. The single-crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in monoclinic, space group C2/c with a = 18.9959(14), b = 9.2212(7), c = 22.1108(16) , β = 90.1540(10)°, V = 3873.0(5) 3, Dc = 1.366 g/cm3, Z = 8, μ = 0.185, F(000) = 1664, and the final R = 0.0503 and wR = 0.1539 for 2996 observed reflections (I > 2σ(I)). The results demonstrate that the dihedral angle between the pyrazole and benzene rings is 105.5°, and there is a full delocalized pyrazole system with sp2 hydridization of N(3). The crystal structure is stabilized by two intermolecular hydrogen bonds of N(1)-H(1)…O(3) and N(3)-H(3A)…N(4). The preliminary biological test shows that the title compound has a moderate antifungal activity. The title compound has been synthesized by the addition reaction of N- (4-cyano-pyrazole-3-yl) -3,5-difluorophenyl-imine and diisopropyl phosphate. The single-crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in monoclinic space group C2 / c with a = 18.9959 (14), b = 9.2212 (7), c = 22.1108  β = 90.1540 (10) ° V = 3873.0 (5) 3 Dc = 1.366 g / cm3 Z = 8 μ = 0.185 F (000) = 1664 and the final R = 0.1539 for 2996 observed reflections (I> 2σ (I)). The results demonstrate that the dihedral angle between the pyrazole and benzene rings is 105.5 °, and there is a full delocalized pyrazole system with sp2 hydridization of N (3). The crystal The preliminary biological test shows that the title compound has a (1) -H (1) ... O (3) and N (3) -H (3A) ... N moderate antifungal activity.
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