Information card for entry 4131247

Structure parameters

• Common name: KEP-2-091
• Chemical name: KEP-2-091
• Formula: C17 H16 F3 N O
• Calculated formula: C17 H16 F3 N O
• SMILES: FC(F)(F)C(=O)Nc1ccc(cc1)[C@@H](c1ccccc1)CC
• Title of publication: Nickel-Catalyzed Asymmetric Reductive Cross-Coupling To Access 1,1-Diarylalkanes.
• Authors of publication: Poremba, Kelsey E.; Kadunce, Nathaniel T.; Suzuki, Naoyuki; Cherney, Alan H.; Reisman, Sarah E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5684 - 5687
• a: 12.5921 ± 0.0003 Å
• b: 5.3064 ± 0.0001 Å
• c: 22.4242 ± 0.0005 Å
• α: 90°
• β: 99.002 ± 0.001°
• γ: 90°
• Cell volume: 1479.9 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No