Information card for entry 4128466

Structure parameters

• Common name: KH_3_087_1
• Chemical name: maimone58
• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: [C@]12(C(=O)OC(=O)C1)[C@@H](CC[C@H]2C(C)(C)C(=O)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: 6.2397 ± 0.0004 Å
• b: 11.9278 ± 0.0007 Å
• c: 9.1162 ± 0.0005 Å
• α: 90°
• β: 103.411 ± 0.003°
• γ: 90°
• Cell volume: 659.98 ± 0.07 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: 0.0268
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No