Information card for entry 4024383

Structure parameters

• Formula: C15 H18 Br3 Cl O3
• Calculated formula: C15 H18 Br3 Cl O3
• SMILES: O1[C@H]2C[C@H](O[C@H]([C@@H]([C@@H]3O[C@@]1(C[C@H]2Cl)[C@@H](Br)C3)Br)C)C=C=CBr
• 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: 17.6506 ± 0.0003 Å
• b: 5.65986 ± 0.00009 Å
• c: 19.6269 ± 0.0003 Å
• α: 90°
• β: 112.271 ± 0.002°
• γ: 90°
• Cell volume: 1814.46 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No