Information card for entry 4132093

Structure parameters

• Formula: C18 H18 F4 S
• Calculated formula: C18 H18 F4 S
• SMILES: S([C@H]([C@](F)(c1ccc(cc1)c1ccccc1)C)CC)C(F)(F)F
• Title of publication: Chiral Selenide-Catalyzed Enantioselective Allylic Reaction and Intermolecular Difunctionalization of Alkenes: Efficient Construction of C-SCF₃ Stereogenic Molecules.
• Authors of publication: Liu, Xiang; Liang, Yaoyu; Ji, Jieying; Luo, Jie; Zhao, Xiaodan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4782 - 4786
• a: 5.6971 ± 0.0002 Å
• b: 7.5256 ± 0.0002 Å
• c: 37.5923 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.74 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No