Information card for entry 4132179

Structure parameters

• Formula: C17 H18 F N O4 S2
• Calculated formula: C17 H18 F N O4 S2
• SMILES: S(=O)(=O)(N1C[C@H]1[C@@H](F)c1ccc(S(=O)(=O)C)cc1)c1ccc(cc1)C
• Title of publication: Catalytic Diastereo- and Enantioselective Fluoroamination of Alkenes.
• Authors of publication: Mennie, Katrina M.; Banik, Steven M.; Reichert, Elaine C.; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4797 - 4802
• a: 5.527 ± 0.0004 Å
• b: 8.6617 ± 0.0006 Å
• c: 36.032 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1725 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No