Information card for entry 2228088

Structure parameters

• Chemical name: 4-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl}- <i>N</i>-(4-cyanophenyl)piperazine-1-carboxamide
• Formula: C28 H22 Cl F N6 O2
• Calculated formula: C28 H22 Cl F N6 O2
• SMILES: Clc1ccc(cc1)c1n(nc(c1)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N)c1ccc(F)cc1
• Title of publication: 4-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl}-<i>N</i>-(4-cyanophenyl)piperazine-1-carboxamide
• Authors of publication: Loh, Wan-Sin; 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: 10
• Pages of publication: o2563 - o2564
• a: 9.9221 ± 0.0003 Å
• b: 21.3339 ± 0.0007 Å
• c: 12.7201 ± 0.0004 Å
• α: 90°
• β: 111.629 ± 0.001°
• γ: 90°
• Cell volume: 2502.97 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes