Information card for entry 4030292

Structure parameters

• Formula: C22 H28 O7
• Calculated formula: C22 H28 O7
• SMILES: C[C@H]1CC=C[C@@H]([C@@H]2[C@H](CC=Cc3c(C(=O)O1)c(cc(c3)OC)O)OC(O2)(C)C)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: 8.5036 ± 0.0001 Å
• b: 26.1166 ± 0.0003 Å
• c: 9.3544 ± 0.0001 Å
• α: 90°
• β: 94.3007 ± 0.0009°
• γ: 90°
• Cell volume: 2071.62 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0345
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No