Information card for entry 1542609

Structure parameters

• Formula: C12 H9 I O3
• Calculated formula: C12 H9 I O3
• SMILES: c1(ccc(c2c1C(=O)C(=CC2=O)C)OC)I
• 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: 17.2465 ± 0.0004 Å
• b: 16.7627 ± 0.0003 Å
• c: 7.5137 ± 0.0002 Å
• α: 90°
• β: 91.9216 ± 0.0012°
• γ: 90°
• Cell volume: 2170.97 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.025
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No