Information card for entry 4132180

Structure parameters

• Formula: C17 H18 F2 N2 O4 S
• Calculated formula: C17 H18 F2 N2 O4 S
• SMILES: S(=O)(=O)(N[C@@H]([C@H](F)c1ccc(N(=O)=O)cc1)[C@H](F)C)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: 7.5617 ± 0.0003 Å
• b: 9.7752 ± 0.0005 Å
• c: 23.9131 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1767.59 ± 0.14 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: 0.0369
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No