Information card for entry 7160663

Structure parameters

• Chemical name: (±)-methyl (3aR,5R,5aS,9aS)-3a-hydroxy-1-oxooctahydro-1H-furo[3,4-c]isobenzofuran-5-carboxylate
• Formula: C12 H16 O6
• Calculated formula: C12 H16 O6
• 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: 10.4041 ± 0.0002 Å
• b: 8.73516 ± 0.00016 Å
• c: 12.8916 ± 0.0003 Å
• α: 90°
• β: 90.9965 ± 0.0018°
• γ: 90°
• Cell volume: 1171.43 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0428
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No