Information card for entry 1545993

Structure parameters

• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: O1c2ccccc2[C@H](c2ccccc2)C[C@]21OCc1c2cccc1.O1c2ccccc2[C@@H](c2ccccc2)C[C@@]21OCc1c2cccc1
• Title of publication: Synthesis of Spiroketals by Synergistic Gold and Scandium Catalysis
• Authors of publication: Liang, Man; Zhang, Shuai; Jia, Jiong; Tung, Chen-Ho; Wang, Jianwu; Xu, Zhenghu
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 7.689 ± 0.003 Å
• b: 10.82 ± 0.004 Å
• c: 11.135 ± 0.005 Å
• α: 100.707 ± 0.003°
• β: 101.208 ± 0.003°
• γ: 106.471 ± 0.003°
• Cell volume: 842.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No