Information card for entry 7120748

Structure parameters

• Formula: C27 H22 O2
• Calculated formula: C27 H22 O2
• SMILES: O=C(c1ccc(c2ccccc2)cc1)/C=C\[C@@]1(c2c(C=C(C1=O)C)cccc2)C
• Title of publication: Chiral N,N’-Dioxide/Sc(OTf)3 Complex-Catalyzed Asymmetric Dearomatization of β-Naphthols
• Authors of publication: Ge, Shulin; Kang, Tengfei; Lin, Lili; Zhang, Xiying; Zhao, Peng; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.7287 ± 0.0003 Å
• b: 36.9509 ± 0.0016 Å
• c: 8.6433 ± 0.0005 Å
• α: 90°
• β: 105.177 ± 0.006°
• γ: 90°
• Cell volume: 2074.04 ± 0.19 ų
• Cell temperature: 297 ± 0.5 K
• Ambient diffraction temperature: 297 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No