Information card for entry 7132105

Structure parameters

• Formula: C20 H20 O6
• Calculated formula: C20 H20 O6
• SMILES: O(C)C(=O)C(CC(c1ccccc1)C1=CC(=O)C(=CC1=O)C)C(=O)OC
• Title of publication: Sc(OTf)₃ catalyzed intramolecular single-electron transfer of 2-alkyl-1,4-benzoquinones: synthesis of 6-chromanols from donor-acceptor cyclopropanes.
• Authors of publication: Wang, Yi-Lin; Lei, Xin-Xin; Jin, Xin-Chen; Zhang, Xin-Yu; Xu, Peng-Fei; Luo, Yong-Chun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 16.4049 ± 0.0003 Å
• b: 8.66607 ± 0.00017 Å
• c: 26.3242 ± 0.0006 Å
• α: 90°
• β: 100.968 ± 0.002°
• γ: 90°
• Cell volume: 3674.05 ± 0.13 ų
• Cell temperature: 293.29 ± 0.1 K
• Ambient diffraction temperature: 293.29 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No