Information card for entry 4032300

Structure parameters

• Formula: C22 H24 O3
• Calculated formula: C22 H24 O3
• SMILES: COC(=O)C1=C(C)c2cccc(C)c2C(C1)c1cc(C)cc(C)c1O
• Title of publication: Sc(OTf)3 Catalyzed [4 + 2]-Annulation Reaction between Electron-Rich Phenols and Donor-Acceptor Cyclopropanes: Synthesis of Polysubstituted Dihydronaphthols.
• Authors of publication: Luo, Yong-Chun; Ma, He; Hu, Xiu-Qin; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1013 - 1023
• a: 9.191 ± 0.005 Å
• b: 12.87 ± 0.007 Å
• c: 15.671 ± 0.008 Å
• α: 90°
• β: 97.977 ± 0.006°
• γ: 90°
• Cell volume: 1835.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No