Information card for entry 4134002

Structure parameters

• Formula: C20 H24 Br N O
• Calculated formula: C20 H24 Br N O
• SMILES: Brc1ccc([C@@H]2N(Cc3ccc(OC)cc3)CCC2(C)C)cc1
• Title of publication: Diastereo- and Enantioselective Synthesis of Homoallylic Amines Bearing Quaternary Carbon Centers.
• Authors of publication: Green, Jacob C.; Zanghi, Joseph M.; Meek, Simon J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1704 - 1709
• a: 5.8422 ± 0.0001 Å
• b: 9.8585 ± 0.0002 Å
• c: 31.3192 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.84 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0209
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No