Information card for entry 4104145

Structure parameters

• Chemical name: benzyl-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-ylcarbamate
• Formula: C24.44 H25.32 Cl N2 O2.72
• Calculated formula: C23 H21 Cl N2 O2
• SMILES: Clc1cc2[C@@H](NC(=O)OCc3ccccc3)C[C@H](Nc2cc1)c1ccccc1
• Title of publication: Chiral Brønsted Acid-Catalyzed Enantioselective Three-Component Povarov Reaction
• Authors of publication: Hua Liu; Guillaume Dagousset; Géraldine Masson; Pascal Retailleau; Jieping Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4598 - 4599
• a: 4.962 ± 0.003 Å
• b: 13.451 ± 0.005 Å
• c: 34.045 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No