Information card for entry 1504615

Structure parameters

• Formula: C13 H17 N O3 S
• Calculated formula: C13 H17 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2O[C@]2([C@H]1C)C)c1ccc(cc1)C
• Title of publication: Epoxy-annulations by reactions of alpha-amido ketones with vinyl sulfonium salts. Reagent versus substrate control and kinetic resolution.
• Authors of publication: Unthank, Matthew G.; Tavassoli, Bahareh; Aggarwal, Varinder K.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1501 - 1504
• a: 7.9661 ± 0.0015 Å
• b: 8.8334 ± 0.0017 Å
• c: 18.602 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1309 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1353
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No