Information card for entry 7120196

Structure parameters

• Formula: C22 H18 O6
• Calculated formula: C22 H18 O6
• SMILES: O(C(=O)c1c2c(O[C@@H]3[C@H]2C(=C\c2ccc(OC(=O)C)cc2)/C=C3)ccc1O)C
• Title of publication: Catalytic Asymmetric [2+2] Cycloaddition between Quinones and Fulvenes and a Subsequent Stereoselective Isomerization to 2,3-Dihydrobenzofurans
• Authors of publication: Zheng, Haifeng; Xu, Chaoran; Wang, Yan; Kang, Tengfei; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.67071 ± 0.00016 Å
• b: 13.2339 ± 0.0002 Å
• c: 9.603 ± 0.0002 Å
• α: 90°
• β: 112.936 ± 0.003°
• γ: 90°
• Cell volume: 897.76 ± 0.04 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.0433
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No