Information card for entry 4030291

Structure parameters

• Formula: C19 H26 O8
• Calculated formula: C19 H26 O8
• SMILES: C[C@H]1CC=C[C@@H]([C@H]([C@H](CC=Cc2c(C(=O)O1)c(cc(c2)OC)O)O)O)O.O
• Title of publication: Modular Total Syntheses of the Marine-Derived Resorcylic Acid Lactones Cochliomycins A and B Using a Late-Stage Nozaki-Hiyama-Kishi Macrocyclization Reaction.
• Authors of publication: Bolte, Benoit; Basutto, Jose A.; Bryan, Christopher S.; Garson, Mary J.; Banwell, Martin G.; Ward, Jas S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 460
• a: 16.8112 ± 0.0002 Å
• b: 4.9796 ± 0.0001 Å
• c: 23.1742 ± 0.0003 Å
• α: 90°
• β: 105.11 ± 0.0015°
• γ: 90°
• Cell volume: 1872.91 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No