Information card for entry 1502885

Structure parameters

• Formula: C23 H24 Br N O2
• Calculated formula: C23 H24 Br N O2
• SMILES: Brc1ccc(C(=O)N2C[C@@]3(CC[C@@H]2c2cccc(c2)C)C(=O)CCC3)cc1
• Title of publication: Catalytic asymmetric conjugate addition of alpha-cyanoketones for the construction of a quaternary stereogenic center.
• Authors of publication: Kawato, Yuji; Takahashi, Noriko; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1484 - 1487
• a: 5.91964 ± 0.00011 Å
• b: 8.88008 ± 0.00016 Å
• c: 37.613 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1977.2 ± 0.17 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 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 significantly intense reflections: 0.0251
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No