Information card for entry 7157334

Structure parameters

• Formula: C16 H16 Cl F3 O4
• Calculated formula: C16 H16 Cl F3 O4
• Title of publication: Enantioselective synthesis of trifluoromethyl substituted cyclohexanones via an organocatalytic cascade Michael/aldol reaction.
• Authors of publication: Yang, Hongzhou; Wang, Qingqing; Luo, Yuan; Ye, Ling; Li, Xinying; Chen, Feng; Zhao, Zhigang; Li, Xuefeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1607 - 1611
• a: 5.6493 ± 0.0002 Å
• b: 14.4444 ± 0.0007 Å
• c: 21.6781 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.95 ± 0.13 ų
• Cell temperature: 297.6 ± 0.1 K
• Ambient diffraction temperature: 297.6 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No