Information card for entry 2006845

Structure parameters

• Chemical name: 9,10-Dioxatricyclo[4.2.1.1^2,5^]decane
• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: C1C[C@H]2O[C@@H]1[C@@H]1CC[C@H]2O1
• Title of publication: Three 2,5-Disubstituted 9-Oxabicyclo[4.2.1]nonanes. Transannular O-Heterocyclization Products of Cycloocta-1,5-diene
• Authors of publication: Hegemann, Klaus; Haufe, Günter; Fröhlich, Roland; Zippel, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1889 - 1892
• a: 6.143 ± 0.001 Å
• b: 6.521 ± 0.001 Å
• c: 9.194 ± 0.001 Å
• α: 90°
• β: 106.73 ± 0.01°
• γ: 90°
• Cell volume: 352.71 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.1836
• Weighted residual factors for significantly intense reflections: 0.1833
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No