Information card for entry 2206305

Structure parameters

• Chemical name: 1-tert-Butyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-chlorobenzoate
• Formula: C15 H14 Cl F3 N2 O2
• Calculated formula: C15 H14 Cl F3 N2 O2
• SMILES: Clc1ccc(cc1)C(=O)Oc1cc(nn1C(C)(C)C)C(F)(F)F
• Title of publication: 1-<i>tert</i>-Butyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
• Authors of publication: Li, Yang; Li, Jiang-Sheng; Huang, Peng-Mian; Duan, Xue-Ming; Dong, Chuan-Ming; Zeng, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2189 - o2190
• a: 7.27 ± 0.002 Å
• b: 11.927 ± 0.004 Å
• c: 18.528 ± 0.006 Å
• α: 90°
• β: 98.24 ± 0.005°
• γ: 90°
• Cell volume: 1590 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes