Information card for entry 4125325

Structure parameters

• Common name: KH_LIT_1_TBS
• Chemical name: maimone91
• Formula: C16 H24 O5
• Calculated formula: C16 H24 O5
• SMILES: [C@@]1([C@]23CC[C@H]([C@@]2(CC(=O)[C@]1(C)O)CC(=O)O3)C)(C)COC
• Title of publication: Oxidative Entry into the Illicium Sesquiterpenes: Enantiospecific Synthesis of (+)-Pseudoanisatin.
• Authors of publication: Hung, Kevin; Condakes, Matthew L.; Morikawa, Takahiro; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 51
• Pages of publication: 16616 - 16619
• a: 8.3035 ± 0.0002 Å
• b: 21.4423 ± 0.0006 Å
• c: 26.1632 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4658.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No