Information card for entry 2226878

Structure parameters

• Chemical name: 1,7-Dimethylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@]2([C@@]1([C@@H]3[C@@H]42)C)C
• Title of publication: 1,7-Dimethylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
• Authors of publication: Chakka, Sai Kumar; Onajole, Oluseye K.; Govender, Thavendran; Maguire, Glenn E. M.; Su, Hong; Kruger, Hendrik G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1901 - o1902
• a: 7.7914 ± 0.0002 Å
• b: 8.2149 ± 0.0003 Å
• c: 15.483 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0334
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes