Information card for entry 2211168

Structure parameters

• Chemical name: 1-[4,5-Dihydro-5-phenyl-3-(p-tolyl)pyrazol-1-yl]ethanone
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: O=C(N1C(CC(c2ccc(C)cc2)=N1)c1ccccc1)C
• Title of publication: 1-[4,5-Dihydro-5-phenyl-3-(<i>p</i>-tolyl)pyrazol-1-yl]ethanone
• Authors of publication: Fang-Fang Jian; Jing Wang; Hai-Lian Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4771 - o4772
• a: 14.872 ± 0.003 Å
• b: 10.963 ± 0.002 Å
• c: 9.852 ± 0.002 Å
• α: 90°
• β: 108.58 ± 0.03°
• γ: 90°
• Cell volume: 1522.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes