Information card for entry 4132079

Structure parameters

• Formula: C25 H24 Br N O2
• Calculated formula: C25 H24 Br N O2
• Title of publication: Allenylic Carbonates in Enantioselective Iridium-Catalyzed Alkylations.
• Authors of publication: Petrone, David A.; Isomura, Mayuko; Franzoni, Ivan; Rössler, Simon L; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4697 - 4704
• a: 5.1673 ± 0.0001 Å
• b: 8.8734 ± 0.0001 Å
• c: 46.1987 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118.28 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0519
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No