Information card for entry 4034067

Structure parameters

• Formula: C20 H14 Cl N O
• Calculated formula: C20 H14 Cl N O
• SMILES: c1(ccc(c(c1)c1ccccc1)N1Cc2ccccc2C1=O)Cl
• 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: 8.1744 ± 0.0008 Å
• b: 10.4984 ± 0.0012 Å
• c: 11.0518 ± 0.0013 Å
• α: 100.538 ± 0.004°
• β: 104.424 ± 0.004°
• γ: 110.934 ± 0.003°
• Cell volume: 818.25 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No