Information card for entry 4123439

Structure parameters

• Formula: C20 H27 Br N2 O2
• Calculated formula: C20 H27 Br N2 O2
• SMILES: Brc1ccc(N(C)C[C@@H](C)CC(=O)[O-])cc1.[NH3+][C@H](c1ccccc1)C
• Title of publication: Enantioselective Conjugate Additions of α-Amino Radicals via Cooperative Photoredox and Lewis Acid Catalysis.
• Authors of publication: Ruiz Espelt, Laura; McPherson, Iain S.; Wiensch, Eric M.; Yoon, Tehshik P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2452 - 2455
• a: 11.787 ± 0.004 Å
• b: 6.031 ± 0.002 Å
• c: 15.094 ± 0.004 Å
• α: 90°
• β: 111.35 ± 0.02°
• γ: 90°
• Cell volume: 999.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No