Information card for entry 1501934

Structure parameters

• Formula: C17 H12 N2
• Calculated formula: C17 H12 N2
• SMILES: n12nccc2c2c(cc1c1ccccc1)cccc2
• Title of publication: Synthesis of H-pyrazolo[5,1-a]isoquinolines via copper(II)-catalyzed oxidation of an aliphatic C-H bond of tertiary amine in air.
• Authors of publication: Li, Shaoyu; Wu, Jie
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 712 - 715
• a: 8.036 ± 0.003 Å
• b: 12.408 ± 0.004 Å
• c: 12.444 ± 0.004 Å
• α: 90°
• β: 99.191 ± 0.005°
• γ: 90°
• Cell volume: 1224.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No