Information card for entry 7160662

Structure parameters

• Chemical name: (±)-methyl (3aR,6R,6aS,10aS)-3a-hydroxy-1-oxooctahydro-1H-benzo[d]furo[3,4-c][1,2]dioxine-6-carboxylate
• Formula: C12 H16 O7
• Calculated formula: C12 H16 O7
• 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: 12.8697 ± 0.0002 Å
• b: 8.423 ± 0.0001 Å
• c: 22.9132 ± 0.0003 Å
• α: 90°
• β: 100.955 ± 0.001°
• γ: 90°
• Cell volume: 2438.56 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No