Information card for entry 1506476

Structure parameters

• Formula: C11 H8 Br2 O3
• Calculated formula: C11 H8 Br2 O3
• SMILES: O=C1[C@@H]2[C@@H]3[C@H]([C@H](C(=C1Br)Br)O2)[C@@H]1C=C[C@H]3O1.O=C1[C@H]2[C@H]3[C@@H]([C@@H](C(=C1Br)Br)O2)[C@H]1C=C[C@@H]3O1
• 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: 10.3322 ± 0.0004 Å
• b: 11.1219 ± 0.0006 Å
• c: 19.0191 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.56 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No