Synthesis, Crystal Structure, DFT Study of m-Methoxy-N'-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide
نویسندگان
چکیده
The crystal structure of m-methoxy-N′-(m-anisoyl)-N-phenylbenzohydrazide has been determined by means of single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P 21/c with unit cell parameters: a = 8.7338(1), b = 24.5602(3), c = 9.6929(1) Å, β = 113.186(2)◦, V = 1911.23(4) Å3, Z = 4. The dihedral angles between the mean plane of the central benzene ring and two terminal aromatic rings are 72.44(4)◦ and 89.90(4)◦, respectively. The two methoxyphenyl rings are orthogonal with a dihedral angle of 89.74(4)◦. The crystal packing is stabilized by a combination of N–H . . . O intermolecular hydrogen bonding and weak intermolecular C–H . . . O interactions. The X-ray structure was compared with the optimized counterpart calculated by the B3LYP/6-311G basis set and the results showed that the optimized geometry can reproduce the crystal structure parameters well.
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