Information card for entry 1552140

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O=C1c2ccccc2CN1c1ccccc1/C=C/c1ccccc1
• Title of publication: Site-selective Ru-catalyzed C-H bond alkenylation with biologically relevant isoindolinones: a case of catalyst performance controlled by subtle stereo-electronic effects of the weak directing group
• Authors of publication: Yuan, Yu-Chao; Bruneau, Christian; Roisnel, Thierry; Gramage-Doria, Rafael
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 6.0929 ± 0.0007 Å
• b: 16.8891 ± 0.0017 Å
• c: 15.9338 ± 0.0019 Å
• α: 90°
• β: 91.658 ± 0.005°
• γ: 90°
• Cell volume: 1639 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No