Information card for entry 4126767

Structure parameters

• Common name: KH_LIT2_majucin
• Formula: C15 H20 O8
• Calculated formula: C15 H20 O8
• SMILES: [C@@H]1([C@@]2([C@@]3(C)[C@](C(=O)OC3)([C@H]3C[C@@]2([C@H](C(=O)O3)O)[C@H](C)C1)O)O)O
• Title of publication: Total Syntheses of (-)-Majucin and (-)-Jiadifenoxolane A, Complex Majucin-Type Illicium Sesquiterpenes.
• Authors of publication: Condakes, Matthew L.; Hung, Kevin; Harwood, Stephen; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.9941 ± 0.0003 Å
• b: 12.1369 ± 0.0006 Å
• c: 16.1722 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.8 ± 0.11 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: 0.031
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No