Information card for entry 4128462

Structure parameters

• Formula: C33 H47 Cl3 O5
• Calculated formula: C33 H47 Cl3 O5
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@]1(C)C2=CC(=O)[C@]2(C)[C@@]31CC[C@]1(C(=O)O3)[C@H]2CC(C)(C)CC1.C(Cl)(Cl)Cl
• 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: 6.83561 ± 0.00004 Å
• b: 15.11333 ± 0.00009 Å
• c: 30.94568 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3196.96 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No