Information card for entry 1545743

Structure parameters

• Formula: C21 H15 N
• Calculated formula: C21 H15 N
• SMILES: c1ccccc1c1c(c2ccccc2)c2ccccc2cn1
• Title of publication: Cobalt-Catalyzed Selective Synthesis of Isoquinolines Using Picolinamide as a Traceless Directing Group.
• Authors of publication: Kuai, Changsheng; Wang, Lianhui; Li, Bobin; Yang, Zhenhui; Cui, Xiuling
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2102 - 2105
• a: 9.4624 ± 0.0007 Å
• b: 9.9524 ± 0.0007 Å
• c: 16.0483 ± 0.0011 Å
• α: 90°
• β: 102.418 ± 0.007°
• γ: 90°
• Cell volume: 1475.97 ± 0.19 ų
• Cell temperature: 173.6 ± 0.3 K
• Ambient diffraction temperature: 173.6 ± 0.3 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: 0.0642
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No