Information card for entry 7246146

Structure parameters

• Chemical name: Dimethyl 6-(acetoxymethyl)-7-(hydroxy(methoxy)methyl)-3a1,6a-dihydro- 1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-4,5-dicarboxylate
• Formula: C21 H24 O11
• Calculated formula: C21 H24 O11
• SMILES: O(C[C@@]12O[C@@]3([C@@H]4[C@H]1[C@@]1(O[C@]4(C=C1)COC3)[C@@H](OC)O)C(=C2C(=O)OC)C(=O)OC)C(=O)C.O(C[C@]12O[C@]3([C@H]4[C@@H]1[C@]1(O[C@@]4(C=C1)COC3)[C@H](OC)O)C(=C2C(=O)OC)C(=O)OC)C(=O)C
• 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: 10.5648 ± 0.0003 Å
• b: 16.247 ± 0.0005 Å
• c: 12.4776 ± 0.0004 Å
• α: 90°
• β: 110.308 ± 0.001°
• γ: 90°
• Cell volume: 2008.6 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No