Information card for entry 4128470

Structure parameters

• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O1C(=O)C[C@]23[C@@H](CC[C@]12C([C@@](O)(C(=O)C3)C)(C)C)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: 12.8174 ± 0.0005 Å
• b: 13.7159 ± 0.0005 Å
• c: 16.1653 ± 0.0006 Å
• α: 90°
• β: 103.093 ± 0.002°
• γ: 90°
• Cell volume: 2768.02 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0566
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No