Information card for entry 4105367

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O1[C@]2(C[C@@]34C=CC(=O)C[C@@H]3[C@@H]1C[C@@H]2C4)C
• Title of publication: Total Synthesis of Platensimycin and Related Natural Products
• Authors of publication: K. C. Nicolaou; Ang Li; David J. Edmonds; G. Scott Tria; Shelby P. Ellery
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16905 - 16918
• a: 6.7176 ± 0.0013 Å
• b: 12.24 ± 0.002 Å
• c: 7.1196 ± 0.0014 Å
• α: 90°
• β: 109.84 ± 0.03°
• γ: 90°
• Cell volume: 550.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No