Information card for entry 4029358

Structure parameters

• Formula: C25 H18 N2 O
• Calculated formula: C25 H18 N2 O
• SMILES: n1(c(c(c2c(c1=O)cccc2)C)c1ccccc1)c1c2ncccc2ccc1
• Title of publication: Ruthenium-Catalyzed Synthesis of Isoquinolones with 8-Aminoquinoline as a Bidentate Directing Group in C-H Functionalization.
• Authors of publication: Allu, Srinivasarao; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3963 - 3972
• a: 7.4501 ± 0.0015 Å
• b: 8.7551 ± 0.0018 Å
• c: 14.931 ± 0.003 Å
• α: 95.2 ± 0.03°
• β: 98.89 ± 0.03°
• γ: 103.19 ± 0.03°
• Cell volume: 928.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0578
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No