Information card for entry 1504642

Structure parameters

• Formula: C18 H25 N O2 S
• Calculated formula: C18 H25 N O2 S
• SMILES: S(=O)(N[C@@H]([C@@H]1CC=CC=C1)c1ccc(cc1)OC)C(C)(C)C
• Title of publication: Desymmetrization of metallated cyclohexadienes with chiral N-tert-butanesulfinyl imines.
• Authors of publication: Maji, Modhu Sudan; Fröhlich, Roland; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1847 - 1850
• a: 5.4766 ± 0.0001 Å
• b: 11.8487 ± 0.0001 Å
• c: 26.9318 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.62 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No