Information card for entry 7160664

Structure parameters

• Chemical name: (3aR,6aS,10aS)-3a-hydroxyoctahydro-1H-benzo[d]furo[3,4-c][1,2]dioxin-1-one
• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• Title of publication: Annulative endoperoxidation of tetronates.
• Authors of publication: Rahimi, Najmeh; Sehrish, Saba; Akompong, Samuel K.; Barnes, Bayler G.; Windorff, Cory J.; Talipov, Marat R.; Tello-Aburto, Rodolfo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 7719 - 7723
• a: 9.9717 ± 0.0004 Å
• b: 8.9531 ± 0.0003 Å
• c: 11.4158 ± 0.0004 Å
• α: 90°
• β: 107.398 ± 0.004°
• γ: 90°
• Cell volume: 972.55 ± 0.06 ų
• Cell temperature: 120.3 ± 0.4 K
• Ambient diffraction temperature: 120.3 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No