Information card for entry 7105976

Structure parameters

• Formula: C19 H25 N O4 S
• Calculated formula: C19 H25 N O4 S
• SMILES: S1(=O)c2c(N(C(=O)C1)C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)cccc2
• Title of publication: Hydrogen bond induced enantiselectivity in Mn(salen)-catalysed sulfoxidation reactions
• Authors of publication: Felix Voss; Eberhardt Herdtweck; Thorsten Bach
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2137
• a: 9.2813 ± 0.0002 Å
• b: 13.9405 ± 0.0003 Å
• c: 14.3069 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.11 ± 0.07 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0193
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No