Information card for entry 1542615

Structure parameters

• Formula: C10 H5 Br O2
• Calculated formula: C10 H5 Br O2
• SMILES: Brc1c2c(ccc1)C(=O)C=CC2=O
• Title of publication: Overcoming naphthoquinone deactivation: rhodium-catalyzed C-5 selective C‒H iodination as a gateway to functionalized derivatives
• Authors of publication: Jardim, Guilherme A. M.; da Silva Júnior, Eufrânio N.; Bower, John F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3780
• a: 7.7808 ± 0.0005 Å
• b: 8.1027 ± 0.0005 Å
• c: 12.8379 ± 0.0009 Å
• α: 90°
• β: 94.413 ± 0.005°
• γ: 90°
• Cell volume: 806.97 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No