Information card for entry 4103914

Structure parameters

• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: [C@@H]12CC(=O)[C@H]([C@@H]([C@@H](C[C@@H](CCC[C@H]3C[C@H]4[C@H](C[C@@]13OC4=O)C)C)C)O2)C
• Title of publication: Evolution of the Total Synthesis of (-)-Okilactomycin Exploiting a Tandem Oxy-Cope Rearrangement/Oxidation, a Petasis-Ferrier Union/Rearrangement, and Ring-Closing Metathesis
• Authors of publication: Amos B. Smith III; Todd Bosanac; Kallol Basu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2348 - 2358
• a: 10.291 ± 0.012 Å
• b: 7.147 ± 0.005 Å
• c: 14.561 ± 0.012 Å
• α: 90°
• β: 108.581 ± 0.009°
• γ: 90°
• Cell volume: 1015.1 ± 1.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No