Information card for entry 7154514

Structure parameters

• Common name: Bridge 2 allyl
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: [C@]12([C@@H]([C@@H](CC[C@@H]1CC=C)[C@H](C2)C(=O)OCC)C(=O)c1ccccc1)O.[C@@]12([C@H]([C@H](CC[C@H]1CC=C)[C@@H](C2)C(=O)OCC)C(=O)c1ccccc1)O
• 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: 13.5756 ± 0.0009 Å
• b: 6.3249 ± 0.0002 Å
• c: 21.7126 ± 0.0014 Å
• α: 90°
• β: 103.223 ± 0.002°
• γ: 90°
• Cell volume: 1814.91 ± 0.18 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: 0.1676
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No