Information card for entry 7157729

Structure parameters

• Formula: C31 H22 N2 O
• Calculated formula: C32 H22 N O
• SMILES: O=c1n(c2c3ncccc3ccc2)c(c(c2c1ccc(c2)C)c1ccccc1)c1ccccc1
• Title of publication: Rhodium-catalyzed synthesis of substituted isoquinolones <i>via</i> a selective decarbonylation/alkyne insertion cascade of phthalimides.
• Authors of publication: Xu, Fen; Zhu, Wen-Jing; Wang, Juan; Ma, Qi; Shen, Li-Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 8219 - 8223
• a: 9.6741 ± 0.001 Å
• b: 10.8198 ± 0.0012 Å
• c: 12.5635 ± 0.0011 Å
• α: 69.234 ± 0.009°
• β: 89.878 ± 0.008°
• γ: 72.178 ± 0.01°
• Cell volume: 1162.2 ± 0.2 ų
• Cell temperature: 295.44 ± 0.1 K
• Ambient diffraction temperature: 295.44 ± 0.1 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: 0.1907
• Residual factor for significantly intense reflections: 0.1657
• Weighted residual factors for significantly intense reflections: 0.4066
• Weighted residual factors for all reflections included in the refinement: 0.4291
• Goodness-of-fit parameter for all reflections included in the refinement: 2.237
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No