Information card for entry 4134536

Structure parameters

• Formula: C17 H24 B F4 N
• Calculated formula: C17 H24 B F4 N
• Title of publication: Enantioselective Allenoate-Claisen Rearrangement Using Chiral Phosphate Catalysts.
• Authors of publication: Miró, Javier; Gensch, Tobias; Ellwart, Mario; Han, Seo-Jung; Lin, Hsin-Hui; Sigman, Matthew S.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6390 - 6399
• a: 8.7338 ± 0.0001 Å
• b: 13.7551 ± 0.0002 Å
• c: 14.4231 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1732.71 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0419
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No