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

• 作者: ?. Yildirim E. ?ahin E. Korkusuz
• 来源期刊: 晶体结构理论与应用(英文)
• 学科: 化学
• 关键词: Pyrazole-3-Carbonitrile 2 3-Furandione Single Crystal Structure X-Ray DIFFRACTION IR NMR Spectra
• 年，卷（期）: 2012,（1）
• 页码范围: 1-8
• 页数: 8页
• 分类号: O6

摘要

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.