Information card for entry 4034068

Structure parameters

• Formula: C21 H17 N O
• Calculated formula: C21 H17 N O
• SMILES: Cc1cccc(c1)c1ccccc1N1Cc2ccccc2C1=O
• Title of publication: Site-Selective Ruthenium-Catalyzed C-H Bond Arylations with Boronic Acids: Exploiting Isoindolinones as a Weak Directing Group.
• Authors of publication: Yuan, Yu-Chao; Bruneau, Christian; Roisnel, Thierry; Gramage-Doria, Rafael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12893 - 12903
• a: 8.0869 ± 0.001 Å
• b: 24.59 ± 0.003 Å
• c: 8.1 ± 0.001 Å
• α: 90°
• β: 97.428 ± 0.005°
• γ: 90°
• Cell volume: 1597.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0487
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No