Information card for entry 7107421

Structure parameters

• Formula: C13 H23 N O S
• Calculated formula: C13 H23 N O S
• SMILES: [C@@]1(C=CCCC1)(CC=C)NS(=O)C(C)(C)C
• Title of publication: Diastereoselective indium-mediated allylation of N-tert-butanesulfinyl ketimines: easy access to asymmetric quaternary stereocenters bearing nitrogen atoms
• Authors of publication: Juan Alberto Sirvent; Francisco Foubelo; Miguel Yus
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2543
• a: 10.109 ± 0.012 Å
• b: 10.109 ± 0.012 Å
• c: 12.65 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1120 ± 3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No