Information card for entry 4027557

Structure parameters

• Formula: C12 H14 Cl3 N O3
• Calculated formula: C12 H14 Cl3 N O3
• SMILES: c1(ccccc1)C(C)(O)CNC(=O)OCC(Cl)(Cl)Cl
• 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: 9.7962 ± 0.0004 Å
• b: 10.5984 ± 0.0003 Å
• c: 13.7503 ± 0.0005 Å
• α: 90°
• β: 90.062 ± 0.002°
• γ: 90°
• Cell volume: 1427.61 ± 0.09 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: 0.047
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No