Information card for entry 4134040

Structure parameters

• Formula: C18 H26 F3 N O
• Calculated formula: C18 H26 F3 N O
• SMILES: FC(F)(F)[C@](ON1C(CCCC1(C)C)(C)C)(C)c1ccccc1
• Title of publication: Catalyzing the Hydrodefluorination of CF3-substituted Alkenes by PhSiH3. H• Transfer from a Nickel Hydride.
• Authors of publication: Yao, Chengbo; Wang, Shuai; Norton, Jack R.; Hammond, Matthew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.3624 ± 0.0003 Å
• b: 10.6132 ± 0.0004 Å
• c: 25.6176 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729.84 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No