Information card for entry 2237843

Structure parameters

• Chemical name: [(2<i>S</i>,3a<i>R</i>,6a<i>R</i>)-5-Oxohexahydrofuro[3,2-<i>b</i>]furan-2-yl]methyl acetate
• Formula: C9 H12 O5
• Calculated formula: C9 H12 O5
• SMILES: CC(=O)OC[C@H]1O[C@H]2[C@@H](C1)OC(=O)C2
• Title of publication: [(2<i>S</i>,3a<i>R</i>,6a<i>R</i>)-5-Oxohexahydrofuro[3,2-<i>b</i>]furan-2-yl]methyl acetate
• Authors of publication: González, María; Martínez, Andrea; Rivadulla, Marcos L.; Matos, Maria J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o772
• a: 10.015 ± 0.005 Å
• b: 4.647 ± 0.003 Å
• c: 10.904 ± 0.005 Å
• α: 90°
• β: 109.755 ± 0.007°
• γ: 90°
• Cell volume: 477.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes