Information card for entry 2217325

Structure parameters

• Chemical name: (+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-dimethyl-4- oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: [C@@]123CC(=O)O[C@@H]1CCCC[C@@H]2C(C(=O)CC3)(C)C
• Title of publication: (+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-Dimethyl-4-oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
• Authors of publication: Gallucci, Judith C.; Inomata, Kohei; Dura, Robert D.; Paquette, Leo A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o287 - o287
• a: 7.6239 ± 0.001 Å
• b: 7.6239 ± 0.001 Å
• c: 38.064 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1916 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes