Information card for entry 7109849

Structure parameters

• Formula: C18 H21 N O S
• Calculated formula: C18 H21 N O S
• SMILES: S(=O)(NC1CCc2ccccc12)c1c(cc(cc1C)C)C
• Title of publication: Highly diastereoselective radical cyclisations of chiral sulfinimines
• Authors of publication: Elise M. Rochette; William Lewis; Al G. Dossetter; Robert A. Stockman
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9395
• a: 4.60842 ± 0.00014 Å
• b: 24.0504 ± 0.0008 Å
• c: 14.1862 ± 0.0005 Å
• α: 90°
• β: 94.048 ± 0.003°
• γ: 90°
• Cell volume: 1568.4 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No