Information card for entry 4022260

Structure parameters

• Formula: C13 H18 Cl3 N O5
• Calculated formula: C13 H18 Cl3 N O5
• SMILES: ClC(Cl)(Cl)C(=O)N[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)CCCC1.ClC(Cl)(Cl)C(=O)N[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)CCCC1
• Title of publication: Directed Dihydroxylation of Cyclic Allylic Alcohols and Trichloroacetamides Using OsO~4~/TMEDA
• Authors of publication: Timothy J. Donohoe; Kevin Blades; Peter R. Moore; Michael J. Waring; Jon J. G. Winter; Madeleine Helliwell; Nicholas J. Newcombe; Geoffrey Stemp
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 7946 - 7956
• a: 10.9186 ± 0.0015 Å
• b: 12.083 ± 0.002 Å
• c: 13.501 ± 0.003 Å
• α: 90°
• β: 93.721 ± 0.016°
• γ: 90°
• Cell volume: 1777.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296.2 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: 0.095
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No