Information card for entry 4132092

Structure parameters

• Formula: C19 H19 Br F3 N O2 S2
• Calculated formula: C19 H19 Br F3 N O2 S2
• SMILES: BrC[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)CC[C@@H]1SC(F)(F)F)c1ccccc1
• 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: 10.193 ± 0.0002 Å
• b: 7.5099 ± 0.0002 Å
• c: 13.7839 ± 0.0002 Å
• α: 90°
• β: 103.819 ± 0.002°
• γ: 90°
• Cell volume: 1024.59 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No