Information card for entry 4027285

Structure parameters

• Formula: C19 H16 N2
• Calculated formula: C19 H16 N2
• SMILES: n1c(c(c2[nH]c3ccccc3c2c1C)C)c1ccccc1
• Title of publication: Synthesis of Isoquinolines and Heterocycle-Fused Pyridines via Three-Component Cascade Reaction of Aryl Ketones, Hydroxylamine, and Alkynes
• Authors of publication: Liyao Zheng; Jia Ju; Yunhui Bin; Ruimao Hua
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5794 - 5800
• a: 7.4323 ± 0.0008 Å
• b: 18.203 ± 0.004 Å
• c: 10.8672 ± 0.0013 Å
• α: 90°
• β: 90.004 ± 0.01°
• γ: 90°
• Cell volume: 1470.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1134
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No