Information card for entry 1542604

Structure parameters

• Formula: C14 H23 O5 Rh
• Calculated formula: C14 H23 O5 Rh
• SMILES: [Rh]1234(OC(=O)C)(OC(=O)C)([OH2])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 7.2023 ± 0.0003 Å
• b: 13.3209 ± 0.0004 Å
• c: 16.1663 ± 0.0005 Å
• α: 90°
• β: 93.426 ± 0.002°
• γ: 90°
• Cell volume: 1548.24 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No