Information card for entry 7151012

Structure parameters

• Formula: C13 H17 N O3 S
• Calculated formula: C13 H17 N O3 S
• SMILES: [C@@H]1([C@@H]2[C@@](CC1)(C)O2)NS(=O)(=O)c1ccc(cc1)C.[C@H]1([C@H]2[C@](CC1)(C)O2)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereoselective aziridination of cyclic allylic alcohols using chloramine-T
• Authors of publication: Coote, Susannah C.; O'Brien, Peter; Whitwood, Adrian C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4299 - 4314
• a: 9.8353 ± 0.0007 Å
• b: 17.4256 ± 0.0013 Å
• c: 31.038 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5319.5 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.06
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No