Crystal and Molecular Structure of 4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile

E. Korkusuz, E. Şahin, İ. Yildirim
2012 Crystal Structure Theory and Applications  
The crystal structure of potential active 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile (C 23 H 15 N 3 O) (I) has been determined from single crystal X-ray diffraction data. Also IR, Uv-vis and NMR spectral data were determined. The title compound crystallizes in the monoclinic space group P 21/c, with a = 9.3167(2), b = 20.6677 (3) , c = 10.6143(3) Å, β = 112.665(3)˚, V = 1886.00(8) Å 3 , D calc = 1.23g cm -3 , Z = 4. In the structure, intermolecular H-bonds lead to the formation of a
more » ... osymmetric dimmer of the molecule. Furthermore, the compound has a wide transmission window (300 to 1100 nm) with a transparency of nearly 100% and the UV cut-off wavelength occurs at 242 nm. Figure 3. Part of the crystal structure of the molecule, showing the formation of a centrosymmetric dimer. Atoms marked with an (a) are at the symmetry position (2x, -y, 1z). Figure 4. Packing diagram and H bonding geometry along the a-axis [symmetry code (a): 2x, -y, 1z].
doi:10.4236/csta.2012.11001 fatcat:l6eeo56rpfhxrc36teiuqkwfle