Information card for entry 7246145

Structure parameters

• Chemical name: (5-Benzoyl-4-(methoxycarbonyl)-3a1,6a-dihydro-1H,3H,6H,7H-3a,6:7,9adiepoxybenzo[ de]isochromene-6,7-diyl)bis(methylene) dibenzoate
• Formula: C37 H30 O10
• Calculated formula: C37 H30 O10
• SMILES: O1C[C@]23O[C@](C=C2)([C@H]2[C@]4(O[C@@](C(=C4C(=O)c4ccccc4)C(=O)OC)(C1)[C@@H]32)COC(=O)c1ccccc1)COC(=O)c1ccccc1.O1C[C@@]23O[C@@](C=C2)([C@@H]2[C@@]4(O[C@](C(=C4C(=O)c4ccccc4)C(=O)OC)(C1)[C@H]32)COC(=O)c1ccccc1)COC(=O)c1ccccc1
• 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: 10.361 ± 0.0002 Å
• b: 13.355 ± 0.0003 Å
• c: 13.4649 ± 0.0003 Å
• α: 62.271 ± 0.002°
• β: 70.487 ± 0.002°
• γ: 70.729 ± 0.002°
• Cell volume: 1520.04 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No