Information card for entry 4133191

Structure parameters

• Formula: C2.2 H2.8 O0.8
• Calculated formula: C2.2 H2.8 O0.8
• SMILES: O1[C@@H]2C([C@H](C1=O)CCC2)(C(=O)C)C(=O)C.O1[C@H]2C([C@@H](C1=O)CCC2)(C(=O)C)C(=O)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: 10.7657 ± 0.0007 Å
• b: 11.8832 ± 0.0009 Å
• c: 14.3028 ± 0.001 Å
• α: 96.927 ± 0.004°
• β: 104.549 ± 0.004°
• γ: 116.762 ± 0.003°
• Cell volume: 1522.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1555
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No