Information card for entry 4027555

Structure parameters

• Formula: C17 H16 Cl3 N O3
• Calculated formula: C17 H16 Cl3 N O3
• SMILES: c1(ccccc1)[C@H]([C@@H](c1ccccc1)NC(=O)OCC(Cl)(Cl)Cl)O.c1(ccccc1)[C@@H]([C@H](c1ccccc1)NC(=O)OCC(Cl)(Cl)Cl)O
• 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: 13.2294 ± 0.0003 Å
• b: 5.3122 ± 0.0001 Å
• c: 25.1873 ± 0.0005 Å
• α: 90°
• β: 97.6851 ± 0.0013°
• γ: 90°
• Cell volume: 1754.19 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No