Information card for entry 4034066

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: O=C1c2ccccc2CN1c1ccccc1c1ccccc1OC
• 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: 9.8862 ± 0.0016 Å
• b: 10.4984 ± 0.0017 Å
• c: 16.003 ± 0.002 Å
• α: 90°
• β: 93.23 ± 0.005°
• γ: 90°
• Cell volume: 1658.3 ± 0.4 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: 0.064
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No