Information card for entry 4128467

Structure parameters

• Formula: C16 H24 O4
• Calculated formula: C16 H24 O4
• SMILES: O1[C@H]2C(=O)[C@@H]([C@]([C@H]3[C@]2(CC1=O)[C@H](C)CC3)(COC)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: 8.0619 ± 0.0008 Å
• b: 9.8882 ± 0.001 Å
• c: 9.804 ± 0.001 Å
• α: 90°
• β: 113.579 ± 0.004°
• γ: 90°
• Cell volume: 716.3 ± 0.13 ų
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No