Information card for entry 1553975

Structure parameters

• Formula: C22 H23 N O S
• Calculated formula: C22 H23 N O S
• SMILES: s1cccc1CN1CCc2ccccc2[C@H]1C[C@H](O)c1ccccc1
• Title of publication: Ruthenium-catalyzed dynamic kinetic asymmetric transfer hydrogenation: stereoselective access to syn 2-(1,2,3,4-tetrahydro-1-isoquinolyl)ethanol derivatives
• Authors of publication: Zheng, Long-Sheng; Phansavath, Phannarath; Ratovelomanana-Vidal, Virginie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1366
• a: 5.6782 ± 0.0002 Å
• b: 8.5568 ± 0.0003 Å
• c: 38.5091 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1871.05 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 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 all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No