crystal and molecular structure of 4-benzoyl-1,5-diphenyl-1h-pyrazole-3-carbonitrile5-diphenyl-1h-pyrazole-3-carbonitrile 4-benzoyl-1的晶体和分子结构.pdfVIP

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crystal and molecular structure of 4-benzoyl-1,5-diphenyl-1h-pyrazole-3-carbonitrile5-diphenyl-1h-pyrazole-3-carbonitrile 4-benzoyl-1的晶体和分子结构.pdf

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crystal and molecular structure of 4-benzoyl-1,5-diphenyl-1h-pyrazole-3-carbonitrile5-diphenyl-1h-pyrazole-3-carbonitrile 4-benzoyl-1的晶体和分子结构

Crystal Structure Theory and Applications, 2012, 1, 1-8 /10.4236/csta.2012.11001 Published Online June 2012 (http://www.SciRP.org/journal/csta) Crystal and Molecular Structure of 4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile 1 2 3* E. Korkusuz , E. Şahin , İ. Yildirim 1Kayseri Vocational Colage, Erciyes University, Kayseri, Turkey 2Department of Chemistry, Faculty of Sciences, Atatürk University, Erzurum, Turkey 3Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri, Turkey * Email: ismaily@.tr Received April 5, 2012; revised May 22, 2012; accepted June 11, 2012 ABSTRACT The crystal structure of potential active 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonitrile (C H N O) (I) has been 23 15 3 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) Å3, Dcalc = 1.23g cm–3 , Z = 4. In the structure, intermolecular H-bonds lead to the for- mation 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