Information card for entry 7154513

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: [C@]12(C(=O)[C@@H]([C@@H](CC1)CC(=O)OC)CC2=O)C.[C@@]12(C(=O)[C@H]([C@H](CC1)CC(=O)OC)CC2=O)C
• Title of publication: Base catalyzed synthesis of bicyclo[3.2.1]octane scaffolds.
• Authors of publication: Boehringer, Régis; Geoffroy, Philippe; Miesch, Michel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 25
• Pages of publication: 6940 - 6943
• a: 9.4761 ± 0.0003 Å
• b: 6.4856 ± 0.0002 Å
• c: 19.7055 ± 0.0006 Å
• α: 90°
• β: 113.13 ± 0.002°
• γ: 90°
• Cell volume: 1113.71 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No