Information card for entry 4026256

Structure parameters

• Formula: C15 H14 Br2 O4
• Calculated formula: C15 H14 Br2 O4
• SMILES: Br[C@@]1(C(=O)OC)C[C@@](c2ccccc2)(C)C(=C(O)C1=O)Br.Br[C@]1(C(=O)OC)C[C@](c2ccccc2)(C)C(=C(O)C1=O)Br
• 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: 9.838 ± 0.003 Å
• b: 13.901 ± 0.003 Å
• c: 12.084 ± 0.003 Å
• α: 90°
• β: 107.725 ± 0.004°
• γ: 90°
• Cell volume: 1574.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No