Information card for entry 1552138

Structure parameters

• Formula: C18 H15 N O2
• Calculated formula: C18 H15 N O2
• SMILES: O=C1c2ccccc2CN1c1ccccc1/C=C/C(=O)C
• 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: 6.1964 ± 0.0007 Å
• b: 8.1764 ± 0.0008 Å
• c: 14.4347 ± 0.0016 Å
• α: 94.139 ± 0.004°
• β: 93.272 ± 0.004°
• γ: 107.361 ± 0.003°
• Cell volume: 693.81 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No