Information card for entry 4128473

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1C[C@@]23CC(=O)OC[C@@]([C@@H]3CC[C@H]2C)([C@@H]1C)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: 8.3883 ± 0.0001 Å
• b: 11.5548 ± 0.0001 Å
• c: 13.553 ± 0.0001 Å
• α: 90°
• β: 96.319 ± 0.001°
• γ: 90°
• Cell volume: 1305.65 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No