Information card for entry 4030203

Structure parameters

• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: n1c(N)c(c(c2ccccc12)C)c1ccccc1
• Title of publication: One-pot synthesis of multisubstituted 2-aminoquinolines from annulation of 1-aryl tetrazoles with internal alkynes via double C-H activation and denitrogenation.
• Authors of publication: Zhang, Lei; Zheng, Liyao; Guo, Biao; Hua, Ruimao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11541 - 11548
• a: 9.362 ± 0.003 Å
• b: 9.812 ± 0.003 Å
• c: 14.178 ± 0.005 Å
• α: 90°
• β: 97.93 ± 0.04°
• γ: 90°
• Cell volume: 1289.9 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No