Information card for entry 4125326

Structure parameters

• Common name: MLC-IV-252
• Chemical name: maimone78
• Formula: C16 H26 O5
• Calculated formula: C16 H26 O5
• SMILES: [C@@]12([C@@H](CC[C@H]1[C@]([C@@](C(=O)C2)(C)O)(C)COC)C)CC(=O)O
• 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: 6.1706 ± 0.0005 Å
• b: 13.4053 ± 0.001 Å
• c: 18.2977 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513.6 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No