Information card for entry 2228425

Structure parameters

• Chemical name: 1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3- yl]carbonyl]}piperidin-4-one
• Formula: C21 H17 Cl F N3 O2
• Calculated formula: C21 H17 Cl F N3 O2
• SMILES: Clc1ccc(cc1)c1n(nc(c1)C(=O)N1CCC(=O)CC1)c1ccc(F)cc1
• Title of publication: 1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl]}piperidin-4-one
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Venkatesh, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3233 - o3234
• a: 6.0341 ± 0.0002 Å
• b: 8.25 ± 0.0003 Å
• c: 10.2448 ± 0.0003 Å
• α: 108.837 ± 0.001°
• β: 104.782 ± 0.001°
• γ: 92.792 ± 0.001°
• Cell volume: 461.9 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes