Information card for entry 4125185

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O(c1ccc2ncccc2c1c1ccccc1c1ccccc1)C
• Title of publication: Kinetic Resolution of Axially Chiral 5- or 8-Substituted Quinolines via Asymmetric Transfer Hydrogenation.
• Authors of publication: Wang, Jie; Chen, Mu-Wang; Ji, Yue; Hu, Shu-Bo; Zhou, Yong-Gui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10413 - 10416
• a: 7.5669 ± 0.0001 Å
• b: 14.1761 ± 0.0002 Å
• c: 15.2272 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.41 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 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: 0.0318
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No