Information card for entry 1503314

Structure parameters

• Formula: C20 H28 O8
• Calculated formula: C20 H28 O7.99
• SMILES: O([C@@H]1CC=CC=C1C(=O)OC)[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: A synthesis of carbasugar-sugar pseudodisaccharides via a cycloaddition-cycloreversion reaction of 2H-pyran-2-ones.
• Authors of publication: Afarinkia, Kamyar; Haji Abdullahi, Mohamed; Scowen, Ian J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5564 - 5566
• a: 5.5207 ± 0.0004 Å
• b: 10.1453 ± 0.0008 Å
• c: 38.011 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2129 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No