Information card for entry 7107457

Structure parameters

• Formula: C19 H23 N O2 S
• Calculated formula: C19 H23 N O2 S
• SMILES: S([C@H](CN(=O)=O)c1ccccc1)Cc1ccc(C(C)(C)C)cc1
• Title of publication: A novel C-5' substituted cinchona alkaloid-derived catalyst promotes additions of alkyl thiols to nitroolefins with excellent enantioselectivity
• Authors of publication: Carole Palacio; Stephen J. Connon
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2849
• a: 8.422 ± 0.0017 Å
• b: 10.23 ± 0.002 Å
• c: 20.787 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1790.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No