Information card for entry 7120195

Structure parameters

• Formula: C20 H16 O4
• Calculated formula: C20 H16 O4
• SMILES: O(C(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@H]1/C(=C\c3ccccc3)C=C[C@@H]21)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: 16.874 ± 0.0004 Å
• b: 8.2225 ± 0.0002 Å
• c: 11.5745 ± 0.0003 Å
• α: 90°
• β: 92.962 ± 0.002°
• γ: 90°
• Cell volume: 1603.78 ± 0.07 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No