Information card for entry 7105295

Structure parameters

• Formula: C17 H15 Br O4
• Calculated formula: C17 H15 Br O4
• SMILES: c12c(c(Br)c(cc1)OC(=O)c1ccccc1)COC(O2)(C)C
• Title of publication: Total synthesis of (+/-)-aspercyclide A and its C19 methyl ether.
• Authors of publication: Carr, James L; Offermann, Daniel A; Holdom, Mary D; Dusart, Philip; White, Andrew J P; Beavil, Andrew J; Leatherbarrow, Robin J; Lindell, Stephen D; Sutton, Brian J; Spivey, Alan C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1824 - 1826
• a: 8.02056 ± 0.00013 Å
• b: 6.602 ± 0.00009 Å
• c: 14.6738 ± 0.0002 Å
• α: 90°
• β: 95.5928 ± 0.0015°
• γ: 90°
• Cell volume: 773.31 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No