Information card for entry 7246147

Structure parameters

• Chemical name: Dimethyl 6,7-bis((benzoyloxy)methyl)-2-benzyl-2,3,3a1,6a-tetrahydro-1H,6H,7H- 3a,6:7,9a-diepoxybenzo[de]isoquinoline-4,5-dicarboxylate
• Formula: C39 H35 N O10
• Calculated formula: C39 H35 N O10
• 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: 9.1956 ± 0.0001 Å
• b: 33.6799 ± 0.0005 Å
• c: 10.508 ± 0.0001 Å
• α: 90°
• β: 97.813 ± 0.001°
• γ: 90°
• Cell volume: 3224.19 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No