Information card for entry 4024649

Structure parameters

• Formula: C13 H15 O3
• Calculated formula: C13 H15 O3
• SMILES: O1C[C@@]2(OC(O[C@@H]2C1)(C)C)c1ccccc1.O1C[C@]2(OC(O[C@H]2C1)(C)C)c1ccccc1
• Title of publication: Dihydroxylation of 4-Substituted 1,2-Dioxines: A Concise Route to Branched Erythro Sugars
• Authors of publication: Tony V. Robinson; Daniel Sejer Pedersen; Dennis K. Taylor; Edward R. T. Tiekink
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5093 - 5096
• a: 12.351 ± 0.003 Å
• b: 5.825 ± 0.0012 Å
• c: 15.939 ± 0.003 Å
• α: 90°
• β: 96.42 ± 0.03°
• γ: 90°
• Cell volume: 1139.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.05
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No