Information card for entry 2208537

Structure parameters

• Chemical name: 2,4-Dimethyl-6-phenyl-8-oxabicyclo[3.2.1]octan-3-one
• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O1[C@H]2[C@@H](C(=O)[C@@H]([C@@H]1[C@H](C2)c1ccccc1)C)C
• Title of publication: 2,4-Dimethyl-6-phenyl-8-oxabicyclo[3.2.1]octan-3-one
• Authors of publication: Dockendorff, Chris; Lautens, Mark; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1601 - o1603
• a: 5.5808 ± 0.0003 Å
• b: 14.8272 ± 0.0006 Å
• c: 30.3806 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.9 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes