Information card for entry 1545236

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O=C1N(CC[C@H]1[C@H](O)C)Cc1ccccc1
• Title of publication: Iridium-Catalyzed Asymmetric Hydrogenation of Racemic β-Keto Lactams via Dynamic Kinetic Resolution.
• Authors of publication: Bao, Deng-Hui; Gu, Xue-Song; Xie, Jian-Hua; Zhou, Qi-Lin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 118 - 121
• a: 5.517 ± 0.002 Å
• b: 7.786 ± 0.002 Å
• c: 27.221 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1169.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No