Information card for entry 7246144

Structure parameters

• Chemical name: Dimethyl 1-hydroxy-1,3,3a,3a1,5a,5a1,6,8,8a,10a-decahydro-3a,5a:8a,10adiepoxyisochromeno[ 6,5,4-def]isochromene-4,5-dicarboxylate
• Formula: C18 H18 O9
• Calculated formula: C18 H18 O9
• Title of publication: Rapid access to molecular complexity from bioderived 5-HMF derivatives via cascade cycloadditions
• Authors of publication: Averochkin, Gleb M.; Gordeev, Evgeniy G.; Kucherov, Fedor A.; Ananikov, Valentine P.
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 1045 - 1055
• a: 18.6508 ± 0.0003 Å
• b: 5.8796 ± 0.0001 Å
• c: 14.7464 ± 0.0003 Å
• α: 90°
• β: 94.7151 ± 0.0007°
• γ: 90°
• Cell volume: 1611.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No