Information card for entry 7227170

Structure parameters

• Chemical name: 1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: C1(=O)C(C[C@@H]2C(=O)[C@H](C[C@]1(C2=O)C)C)(C)C.C1(=O)C(C[C@H]2C(=O)[C@@H](C[C@@]1(C2=O)C)C)(C)C
• Title of publication: Domino Michael-Aldol Annulations for the Stereocontrolled Synthesis of Bicyclo[3.3.1]nonane and Bicyclo[3.2.1]octane Derivatives
• Authors of publication: Marson, C. M.; Richard, Jean-Alexandre; Promontorio, Rossella
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.6185 ± 0.0016 Å
• b: 6.4539 ± 0.0008 Å
• c: 28.975 ± 0.004 Å
• α: 90°
• β: 100.15 ± 0.002°
• γ: 90°
• Cell volume: 2322.8 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No