Information card for entry 7132106

Structure parameters

• Formula: C21 H20 O6
• Calculated formula: C21 H20 O6
• SMILES: o1c2c(c(c3ccccc3)c1C(C(=O)OC)C(=O)OC)cc(O)c(c2C)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: 17.0449 ± 0.0002 Å
• b: 7.7705 ± 0.0001 Å
• c: 27.9991 ± 0.0003 Å
• α: 90°
• β: 98.642 ± 0.001°
• γ: 90°
• Cell volume: 3666.3 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No