Information card for entry 4121963

Structure parameters

• Formula: C22 H19 F9 N2 O2 S
• Calculated formula: C22 H19 F9 N2 O2 S
• SMILES: [C@H](NS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1C(=O)N1CCCC1)c1ccccc1
• Title of publication: Asymmetric Synthesis of α-Branched Amines via Rh(III)-Catalyzed C-H Bond Functionalization.
• Authors of publication: Wangweerawong, Apiwat; Bergman, Robert G.; Ellman, Jonathan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8520 - 8523
• a: 6.2662 ± 0.0001 Å
• b: 17.4708 ± 0.0003 Å
• c: 21.464 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.78 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No