Information card for entry 4026576

Structure parameters

• Chemical name: (4S,5R)-5-fluoro-4-methyl-3-tosyl-1,2,3-oxathiazepane 2,2-dioxide
• Formula: C12 H16 F N O5 S2
• Calculated formula: C12 H16 F N O5 S2
• SMILES: S1(=O)(=O)OCC[C@@H](F)[C@@H](N1S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Aziridines from Intramolecular Alkene Aziridination of Sulfamates: Reactivity toward Carbon Nucleophiles. Application to the Synthesis of Spisulosine and Its Fluoro Analogue
• Authors of publication: Guillaume Malik; Audrey Estéoule; Pascal Retailleau; Philippe Dauban
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7438 - 7448
• a: 8.481 ± 0.0004 Å
• b: 11.2846 ± 0.0005 Å
• c: 15.6157 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.5 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No