Information card for entry 1502520

Structure parameters

• Formula: C9 H14 O4
• Calculated formula: C9 H14 O4
• SMILES: O1[C@@H](OC)C[C@@H]2O[C@@]2([C@@H]1C)C(=O)C
• Title of publication: Short and efficient synthetic route to methyl α-trioxacarcinoside B and anomerically activated derivatives.
• Authors of publication: Magauer, Thomas; Myers, Andrew G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5584 - 5587
• a: 8.0667 ± 0.0002 Å
• b: 8.2677 ± 0.0002 Å
• c: 14.2711 ± 0.0003 Å
• α: 90°
• β: 101.049 ± 0.001°
• γ: 90°
• Cell volume: 934.14 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No