Information card for entry 1504474

Structure parameters

• Formula: C18 H21 Br O8
• Calculated formula: C18 H21 Br O8
• SMILES: Br[C@@]12C=C[C@]3(OC2=O)[C@@H]([C@@]1(C)C(=O)OC)CCCC3(C(=O)OC)C(=O)OC.Br[C@]12C=C[C@@]3(OC2=O)[C@H]([C@]1(C)C(=O)OC)CCCC3(C(=O)OC)C(=O)OC
• Title of publication: Progress toward the synthesis of the basiliolides and transtaganolides: an intramolecular pyrone Diels-Alder entry into a novel class of natural products.
• Authors of publication: Nelson, Hosea M.; Stoltz, Brian M.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 25 - 28
• a: 6.6117 ± 0.0003 Å
• b: 19.4403 ± 0.0016 Å
• c: 14.6195 ± 0.0013 Å
• α: 90°
• β: 101.003 ± 0.003°
• γ: 90°
• Cell volume: 1844.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1128
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.437
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No