Information card for entry 4127697

Structure parameters

• Formula: C21 H25 F3 O
• Calculated formula: C21 H25 F3 O
• SMILES: FC(F)(F)c1ccc(C[C@H]2CC[C@@]3([C@H]4C([C@@H](C(=O)[C@H]23)C4)(C)C)C)cc1
• Title of publication: Nickel-Catalyzed Difunctionalization of Unactivated Alkenes Initiated by Unstabilized Enolates.
• Authors of publication: Huang, David; Olivieri, Diego; Sun, Yang; Zhang, Pengpeng; Newhouse, Timothy R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16249 - 16254
• a: 8.2266 ± 0.0002 Å
• b: 9.0595 ± 0.0002 Å
• c: 24.4559 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1822.67 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No