Information card for entry 4128471

Structure parameters

• Formula: C18 H20 O8
• Calculated formula: C18 H20 O8
• SMILES: C[C@@H]1CC[C@]23[C@@]1(C(=O)C(=O)O3)C=C(C(=O)C(=O)OC)[C@@]2(C)COC(=O)C
• Title of publication: Development of a Terpene Feedstock-Based Oxidative Synthetic Approach to the Illicium Sesquiterpenes.
• Authors of publication: Hung, Kevin; Condakes, Matthew L.; Novaes, Luiz F. T.; Harwood, Stephen J.; Morikawa, Takahiro; Yang, Zhi; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 3083 - 3099
• a: 11.9151 ± 0.0001 Å
• b: 11.956 ± 0.0001 Å
• c: 12.2289 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1742.09 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No