Information card for entry 4027554

Structure parameters

• Formula: C15 H15 N O5 S
• Calculated formula: C15 H15 N O5 S
• SMILES: c1ccccc1COC(=O)NOS(=O)(=O)c1ccc(cc1)C
• Title of publication: Osmium-Catalyzed Vicinal Oxyamination of Alkenes by N-(4-Toluenesulfonyloxy)carbamates
• Authors of publication: Masruri; Anthony C. Willis; Malcolm D. McLeod
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8480 - 8491
• a: 8.2952 ± 0.0002 Å
• b: 11.0345 ± 0.0003 Å
• c: 17.188 ± 0.0004 Å
• α: 90°
• β: 103.883 ± 0.0014°
• γ: 90°
• Cell volume: 1527.31 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No