Information card for entry 4023381

Structure parameters

• Formula: C29 H34 O9
• Calculated formula: C29 H34 O9
• SMILES: O1C(=O)CC[C@@H]2O[C@H]2CCC(=O)OC[C@H]2O[C@@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]12
• Title of publication: Diastereoselectivity in Epoxidation of Carbohydrate Fused [13]-Macro-dilactones
• Authors of publication: W. Sean Fyvie; Mark W. Peczuh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3626 - 3629
• a: 12.589 ± 0.0018 Å
• b: 12.589 ± 0.0018 Å
• c: 29.785 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4088.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1404
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No