Information card for entry 2227539

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-{[5-(4-chlorophenyl)-1-(4-fluorophenyl)- 1<i>H</i>-pyrazol-3-yl]carbonyl}piperazine-1-carboxylate
• Formula: C25 H26 Cl F N4 O3
• Calculated formula: C25 H26 Cl F N4 O3
• SMILES: Clc1ccc(cc1)c1n(nc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)c1ccc(F)cc1
• Title of publication: <i>tert</i>-Butyl 4-{[5-(4-chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl}piperazine-1-carboxylate
• Authors of publication: Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2682
• a: 6.0568 ± 0.0005 Å
• b: 12.0047 ± 0.001 Å
• c: 16.2615 ± 0.0013 Å
• α: 88.852 ± 0.001°
• β: 81.206 ± 0.001°
• γ: 87.644 ± 0.001°
• Cell volume: 1167.37 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes