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

E. Korkusuz, E. Şahin, İ. Yildirim

Department of Chemistry, Faculty of Sciences, Atatürk University, Erzurum, Turkey.
Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri, Turkey.
Kayseri Vocational Colage, Erciyes University, Kayseri, Turkey.

DOI: 10.4236/csta.2012.11001                

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, D_calc* = 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.

Keywords

Pyrazole-3-Carbonitrile; 2, 3-Furandione; Single Crystal Structure; X-Ray Diffraction; IR; NMR Spectra

Conflicts of Interest

The authors declare no conflicts of interest.

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