Information card for entry 4105396

Structure parameters

• Formula: C9 H7 Br O2
• Calculated formula: C9 H7 Br O2
• SMILES: BrC1=C[C@H]2C=C[C@@H](C1=O)CC2=O
• Title of publication: Lewis Acid Catalyzed Inverse-Electron-Demand Diels-Alder Reaction of Tropones
• Authors of publication: Pingfan Li; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16628 - 16629
• a: 6.296 ± 0.0013 Å
• b: 6.743 ± 0.0014 Å
• c: 9.347 ± 0.002 Å
• α: 95.088 ± 0.003°
• β: 93.518 ± 0.003°
• γ: 91.218 ± 0.004°
• Cell volume: 394.37 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No