Information card for entry 4024385

Structure parameters

• Formula: C13 H19 Br O4
• Calculated formula: C13 H19 Br O4
• 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: 9.29884 ± 0.00006 Å
• b: 10.68804 ± 0.00007 Å
• c: 13.90395 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1381.86 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No