Information card for entry 4022255

Structure parameters

• Formula: C12 H16 Cl3 N O5
• Calculated formula: C12 H16 Cl3 N O5
• SMILES: ClC(Cl)(Cl)C(=O)N[C@@H]1[C@H]2OC(O[C@H]2[C@@H](C1)C(=O)OC)(C)C.ClC(Cl)(Cl)C(=O)N[C@H]1[C@@H]2OC(O[C@@H]2[C@H](C1)C(=O)OC)(C)C
• 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: 12.079 ± 0.008 Å
• b: 13.306 ± 0.004 Å
• c: 20.402 ± 0.004 Å
• α: 90°
• β: 95.11 ± 0.03°
• γ: 90°
• Cell volume: 3266 ± 2 ų
• Cell temperature: 296.2 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: 0.1665
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.0605
• Goodness-of-fit parameter for all reflections: 1.516
• Goodness-of-fit parameter for significantly intense reflections: 1.816
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No