Information card for entry 4025941

Structure parameters

• Formula: C8 H12 Br Cl O
• Calculated formula: C8.0036 H12.0036 Br1.0018 Cl1.0018 O
• Title of publication: Intramolecular Bromonium Ion Assisted Epoxide Ring-Opening: Capture of the Oxonium Ion with an Added External Nucleophile
• Authors of publication: Karl J. Bonney; D. Christopher Braddock; Andrew J. P. White; Muhammad Yaqoob
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 97 - 104
• a: 12.6909 ± 0.0004 Å
• b: 8.761 ± 0.0004 Å
• c: 8.0814 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 898.53 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No