Information card for entry 4026257

Structure parameters

• Formula: C10 H9 B Br2 F2 O6
• Calculated formula: C10 H9 B Br2 F2 O6
• SMILES: BrC1(Br)C(C(=O)OC)CC2=C(OC)O[B]([O]=C2C1=O)(F)F
• Title of publication: Grob Fragmentation of Norbornyl α-Diketones: A Route to α-Ketoenols and Aromatic Compounds
• Authors of publication: Faiz Ahmed Khan; Ch. Nageswara Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3320 - 3328
• a: 6.778 ± 0.005 Å
• b: 10.779 ± 0.005 Å
• c: 18.776 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.987 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1351 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No