Information card for entry 1504641

Structure parameters

• Formula: C17 H23 N O S
• Calculated formula: C17 H23 N O S
• SMILES: S(=O)(N[C@@H]([C@@H]1CC=CC=C1)c1ccccc1)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: 20.512 ± 0.0001 Å
• b: 5.5194 ± 0.0001 Å
• c: 14.7817 ± 0.0001 Å
• α: 90°
• β: 108.377 ± 0.001°
• γ: 90°
• Cell volume: 1588.15 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No