Information card for entry 1548657

Structure parameters

• Formula: C18 H17 Br N2 O2
• Calculated formula: C18 H17 Br N2 O2
• SMILES: Brc1ccc(cc1)CN[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
• Title of publication: Calcium(ii)-catalyzed enantioselective conjugate additions of amines.
• Authors of publication: Uno, Brice E.; Dicken, Rachel D.; Redfern, Louis R.; Stern, Charlotte M.; Krzywicki, Greg G.; Scheidt, Karl A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1634 - 1639
• a: 4.681 ± 0.0005 Å
• b: 6.1091 ± 0.0007 Å
• c: 14.2048 ± 0.0016 Å
• α: 100.603 ± 0.008°
• β: 92.652 ± 0.008°
• γ: 94.55 ± 0.009°
• Cell volume: 397.25 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No