Information card for entry 2006843

Structure parameters

• Chemical name: Endo,endo-2,5-dibromo-9-oxabicyclo[4.2.1]nonane
• Formula: C8 H12 Br2 O
• Calculated formula: C8 H12 Br2 O
• SMILES: [C@@H]1(Br)CC[C@H](Br)[C@@H]2CC[C@H]1O2
• 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: 7.656 ± 0.001 Å
• b: 7.801 ± 0.001 Å
• c: 8.547 ± 0.001 Å
• α: 111.95 ± 0.01°
• β: 99.76 ± 0.01°
• γ: 90.09 ± 0.01°
• Cell volume: 465.43 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.0963
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No