Information card for entry 4034064

Structure parameters

• Formula: C21 H15 N O3
• Calculated formula: C21 H15 N O3
• SMILES: O=C1c2ccccc2CN1c1ccc2OCOc2c1c1ccccc1
• 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: 8.2685 ± 0.0015 Å
• b: 11.592 ± 0.002 Å
• c: 16.655 ± 0.003 Å
• α: 90°
• β: 97.756 ± 0.007°
• γ: 90°
• Cell volume: 1581.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.2772
• Weighted residual factors for all reflections included in the refinement: 0.2999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No