Information card for entry 7105296

Structure parameters

• Formula: C25 H28 O6
• Calculated formula: C25 H28 O6
• SMILES: O1C(=O)c2c(cccc2Oc2ccc(O)c(c2C=C[C@H]([C@@H]1CCCCC)OC)C=O)C.O1C(=O)c2c(cccc2Oc2ccc(O)c(c2C=C[C@@H]([C@H]1CCCCC)OC)C=O)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: 18.7407 ± 0.0003 Å
• b: 8.56319 ± 0.00013 Å
• c: 13.73354 ± 0.00018 Å
• α: 90°
• β: 93.1039 ± 0.0014°
• γ: 90°
• Cell volume: 2200.73 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No