Information card for entry 1545433

Structure parameters

• Formula: C19 H20 Br N O
• Calculated formula: C19 H20 Br N O
• SMILES: Brc1ccc(cc1)[C@@H]1N(C(=O)C(C1)(C)C)Cc1ccccc1
• Title of publication: Iridium-Catalyzed Asymmetric Hydrogenation of β,γ-Unsaturated γ-Lactams: Scope and Mechanistic Studies.
• Authors of publication: Yuan, Qianjia; Liu, Delong; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1144 - 1147
• a: 6.0241 ± 0.0005 Å
• b: 10.6352 ± 0.0008 Å
• c: 26.263 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1682.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0574
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No