Information card for entry 7157335

Structure parameters

• Formula: C14 H15 F3 O4 S
• Calculated formula: C14 H15 F3 O4 S
• 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: 17.4373 ± 0.0011 Å
• b: 5.6433 ± 0.0003 Å
• c: 16.0752 ± 0.0009 Å
• α: 90°
• β: 103.086 ± 0.006°
• γ: 90°
• Cell volume: 1540.78 ± 0.16 ų
• Cell temperature: 157 ± 10 K
• Ambient diffraction temperature: 157 ± 10 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No