Information card for entry 4133196

Structure parameters

• Formula: C18 H20 O7
• Calculated formula: C18 H20 O7
• SMILES: O(C(=O)C1([C@@H]2C(=O)O[C@H]1C[C@@H](OCc1ccccc1)C2)C(=O)OC)C.O(C(=O)C1([C@H]2C(=O)O[C@@H]1C[C@H](OCc1ccccc1)C2)C(=O)OC)C
• Title of publication: Cerium-Catalyzed Formal Cycloaddition of Cycloalkanols with Alkenes through Dual Photoexcitation.
• Authors of publication: Hu, Anhua; Chen, Yilin; Guo, Jing-Jing; Yu, Na; An, Qing; Zuo, Zhiwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13580 - 13585
• a: 8.8949 ± 0.001 Å
• b: 9.8794 ± 0.0009 Å
• c: 10.4047 ± 0.0012 Å
• α: 114.453 ± 0.005°
• β: 98.559 ± 0.006°
• γ: 94.609 ± 0.005°
• Cell volume: 812.74 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 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: 0.0835
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No