Information card for entry 2207804

Structure parameters

• Chemical name: Pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8-11-dione ethylene acetal
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O1C2(OCC1)[C@@H]1[C@H]3C[C@H]4[C@@H]1C(=O)[C@@H]1[C@H]4[C@H]3[C@H]21.O1C2(OCC1)[C@H]1[C@@H]3C[C@@H]4[C@H]1C(=O)[C@H]1[C@@H]4[C@@H]3[C@@H]21
• Title of publication: Pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione ethylene acetal
• Authors of publication: Kruger, Hendrik G.; Rademeyer, Melanie; Ramdhani, Reshika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o268 - o270
• a: 24.7387 ± 0.001 Å
• b: 6.634 ± 0.0003 Å
• c: 12.7631 ± 0.0005 Å
• α: 90°
• β: 107.914 ± 0.002°
• γ: 90°
• Cell volume: 1993.09 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes