Information card for entry 4034069

Structure parameters

• Formula: C20 H14 Cl N O
• Calculated formula: C20 H14 Cl N O
• SMILES: Clc1cccc(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: 13.5363 ± 0.0013 Å
• b: 15.9433 ± 0.0016 Å
• c: 15.9965 ± 0.0015 Å
• α: 90°
• β: 109.348 ± 0.003°
• γ: 90°
• Cell volume: 3257.3 ± 0.5 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2629
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No