Information card for entry 2241966

Structure parameters

• Chemical name: [(1<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-4,5-Bis(acetyloxy)-7-oxo-2-oxabicyclo[4.2.0]octan-3-yl]methyl acetate
• Formula: C14 H18 O8
• Calculated formula: C14 H18 O8
• SMILES: [C@H]12[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)OC(=O)C)OC(=O)C)C(=O)C1
• Title of publication: Crystal structures of three bicyclic carbohydrate derivatives
• Authors of publication: Schilde, Uwe; Kelling, Alexandra; Umbreen, Sumaira; Linker, Torsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1839 - 1844
• a: 9.5538 ± 0.0006 Å
• b: 8.3655 ± 0.0003 Å
• c: 19.1395 ± 0.001 Å
• α: 90°
• β: 96.837 ± 0.004°
• γ: 90°
• Cell volume: 1518.8 ± 0.14 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes