Information card for entry 1544180

Structure parameters

• Formula: C16 H18 N2 O2 S
• Calculated formula: C16 H18 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@H]1Cc2c(NC1)cccc2)c1ccc(cc1)C
• Title of publication: Enantioselective transfer hydrogenation, a key step for the synthesis of 3-aminotetrahydroquinolines
• Authors of publication: Aillerie, Alexandre; Lemau de Talencé, Vincent; Dumont, Clément; Pellegrini, Sylvain; Capet, Frédéric; Bousquet, Till; Pélinski, Lydie
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9034
• a: 6.4138 ± 0.0006 Å
• b: 7.6858 ± 0.0007 Å
• c: 15.2182 ± 0.0014 Å
• α: 90°
• β: 99.722 ± 0.003°
• γ: 90°
• Cell volume: 739.41 ± 0.12 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.43 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No