Information card for entry 1553974

Structure parameters

• Formula: C24 H25 Cl2 N O
• Calculated formula: C24 H25 Cl2 N O
• SMILES: Clc1cc(C[NH+]2[C@H](C[C@H](O)c3ccccc3)c3ccccc3CC2)ccc1.[Cl-]
• 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: 8.799 ± 0.0004 Å
• b: 14.7395 ± 0.0006 Å
• c: 16.0279 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.7 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0259
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No