Information card for entry 7105297

Structure parameters

• Formula: C18 H25 Br O3
• Calculated formula: C18 H25 Br O3
• SMILES: Brc1c(c(ccc1)C)C(=O)O[C@@H]([C@@H](OC)C=C)CCCCC.Brc1c(c(ccc1)C)C(=O)O[C@H]([C@H](OC)C=C)CCCCC
• 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: 7.80269 ± 0.00005 Å
• b: 14.86805 ± 0.00008 Å
• c: 15.6984 ± 0.00008 Å
• α: 90°
• β: 92.5603 ± 0.0005°
• γ: 90°
• Cell volume: 1819.37 ± 0.018 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No