TITLE:
Crystal and Molecular Structure of 4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile
AUTHORS:
E. Korkusuz, E. Şahin, İ. Yildirim
KEYWORDS:
Pyrazole-3-Carbonitrile; 2, 3-Furandione; Single Crystal Structure; X-Ray Diffraction; IR; NMR Spectra
JOURNAL NAME:
Crystal Structure Theory and Applications,
Vol.1 No.1,
June
29,
2012
ABSTRACT: The crystal structure of potential active 4-benzoyl-1,5-diphenyl-1H*-pyrazole-3-carbonitrile (C23H15N3O) (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) ?, β* = 112.665(3)°, V* = 1886.00(8) ?3, Dcalc* = 1.23g cm-3, Z* = 4. In the structure, intermolecular H*-bonds lead to the formation of a centrosymmetric 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.