Information card for entry 4024388

Structure parameters

• Formula: C13 H19 Br2 Cl O4
• Calculated formula: C13 H19 Br2 Cl O4
• SMILES: O1CC[C@@H]2O[C@@H](C[C@H]([C@H](C[C@@H]2Cl)OC(=O)C)Br)[C@H](Br)C1.O1CC[C@H]2O[C@H](C[C@@H]([C@@H](C[C@H]2Cl)OC(=O)C)Br)[C@@H](Br)C1
• 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: 15.615 ± 0.0003 Å
• b: 11.0079 ± 0.0002 Å
• c: 9.15002 ± 0.00019 Å
• α: 90°
• β: 99.8615 ± 0.0018°
• γ: 90°
• Cell volume: 1549.54 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No