Information card for entry 4035930

Structure parameters

• Formula: C22 H30 O8
• Calculated formula: C22 H30 O8
• SMILES: O1[C@H](CC[C@@H]2O[C@@H]3[C@@H](O[C@@H]([C@@H]3O)CCOCc3ccccc3)[C@@H](O)[C@@H]12)CC(=O)OC
• Title of publication: Synthesis of a Polycyclic Halichondrin C1-C14 Fragment via Intermolecular Oxy-Michael/ Trans-Ketalization.
• Authors of publication: Kim, Dae-Shik; Fang, Francis G.; Choi, Hyeong-Wook; Fang, Hui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 4898 - 4903
• a: 6.1289 ± 0.0001 Å
• b: 9.1873 ± 0.0002 Å
• c: 18.5609 ± 0.0003 Å
• α: 90°
• β: 97.518 ± 0.001°
• γ: 90°
• Cell volume: 1036.14 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No