Information card for entry 4024387

Structure parameters

• Formula: C13 H20 Br2 O5
• Calculated formula: C13 H20 Br2 O5
• SMILES: O1CC[C@@H]([C@@H](C[C@@H]2O[C@@H](C[C@@H]2Br)[C@H](Br)C1)OC(=O)C)O
• Title of publication: Bromonium Ion Induced Transannular Oxonium Ion Formation-Fragmentation in Model Obtusallene Systems and Structural Reassignment of Obtusallenes V-VII
• Authors of publication: D. Christopher Braddock; David S. Millan; Yolanda Pérez-Fuertes; Rebecca H. Pouwer; Richard N. Sheppard; Savade Solanki; Andrew J. P. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1835 - 1841
• a: 5.5066 ± 0.0002 Å
• b: 8.4345 ± 0.0004 Å
• c: 9.5074 ± 0.0004 Å
• α: 64.62 ± 0.004°
• β: 89.601 ± 0.004°
• γ: 89.365 ± 0.004°
• Cell volume: 398.93 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No