Information card for entry 7109852

Structure parameters

• Formula: C16 H19 N O S2
• Calculated formula: C16 H19 N O S2
• SMILES: S(=O)(N[C@H]1c2ccsc2CC1)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: 15.136 ± 0.0009 Å
• b: 4.5783 ± 0.0003 Å
• c: 23.0086 ± 0.0013 Å
• α: 90°
• β: 102.954 ± 0.006°
• γ: 90°
• Cell volume: 1553.85 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No