Information card for entry 4024384

Structure parameters

• Formula: C11 H16 Br Cl O2
• Calculated formula: C11 H16 Br Cl O2
• SMILES: O1CC[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)C/C=C/C1.O1CC[C@@H]2O[C@H](C[C@@H]2Cl)[C@H](Br)C/C=C/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: 10.08901 ± 0.00012 Å
• b: 14.1397 ± 0.0002 Å
• c: 26.0378 ± 0.0004 Å
• α: 90°
• β: 95.048 ± 0.0013°
• γ: 90°
• Cell volume: 3700.03 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No