Information card for entry 1506475

Structure parameters

• Formula: C13 H12 Br2 O2
• Calculated formula: C13 H12 Br2 O2
• SMILES: BrC1=C(Br)[C@@H]2O[C@H](C1=O)[C@@H]1[C@H]2[C@@H]2C=C[C@H]1CC2.BrC1=C(Br)[C@H]2O[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1CC2
• Title of publication: Oxabicyclo[3.2.1]octane derivatives as highly reactive dienophiles: synthesis of bicyclo[5.n.0] systems.
• Authors of publication: Pelphrey, Phillip; Jasinski, Jerry; Butcher, Ray J.; Wright, Dennis L.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 423 - 425
• a: 16.92 ± 0.001 Å
• b: 6.444 ± 0.001 Å
• c: 11.27 ± 0.001 Å
• α: 90°
• β: 92.45 ± 0.01°
• γ: 90°
• Cell volume: 1227.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No