Information card for entry 2230739

Structure parameters

• Chemical name: 4-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl}- <i>N</i>-ethylpiperazine-1-carboxamide
• Formula: C23 H23 Cl F N5 O2
• Calculated formula: C23 H23 Cl F N5 O2
• SMILES: CCNC(=O)N1CCN(CC1)C(=O)c1cc(n(n1)c1ccc(cc1)F)c1ccc(cc1)Cl
• Title of publication: 4-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl}-<i>N</i>-ethylpiperazine-1-carboxamide
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Vijayakumar, V.; Ragavan, R. Venkat; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1747 - o1748
• a: 25.8566 ± 0.0006 Å
• b: 10.0475 ± 0.0002 Å
• c: 16.8822 ± 0.0004 Å
• α: 90°
• β: 92.525 ± 0.001°
• γ: 90°
• Cell volume: 4381.64 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0893
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes