Information card for entry 7132104

Structure parameters

• Formula: C22 H22 O7
• Calculated formula: C22 H22 O7
• SMILES: O1c2c(C(CC1(C(=O)OC)C(=O)OC)c1ccccc1)cc(OC(=O)C)c(c2)C
• 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: 17.9676 ± 0.0018 Å
• b: 10.3052 ± 0.0009 Å
• c: 24.087 ± 0.002 Å
• α: 90°
• β: 114.23 ± 0.012°
• γ: 90°
• Cell volume: 4067 ± 0.7 ų
• Cell temperature: 292.9 ± 0.1 K
• Ambient diffraction temperature: 292.9 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No