Information card for entry 7150897

Structure parameters

• Formula: C14 H22 O9
• Calculated formula: C14 H22 O9
• SMILES: [C@@]12(OC[C@H]([C@H]([C@]1(O)OC)OC(=O)C)OC(=O)C)OC(OC2)(C)C
• Title of publication: Dioxirane mediated asymmetric epoxidations: stereochemical studies via isotopic labeling
• Authors of publication: Nieto, Natalia; Munslow, Ian J.; Barr, Jonathan; Benet-Buchholz, J.; Vidal-Ferran, Anton
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2276 - 2281
• a: 6.8203 ± 0.0008 Å
• b: 5.5939 ± 0.0007 Å
• c: 20.585 ± 0.003 Å
• α: 90°
• β: 97.914 ± 0.003°
• γ: 90°
• Cell volume: 777.88 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No