Information card for entry 4036490

Structure parameters

• Formula: C29 H19 N O2
• Calculated formula: C29 H19 N O2
• SMILES: c1(c(ccc2ccccc12)OC)c1c2c(cc(c3ccccc3)n1)C(=O)c1ccccc21
• Title of publication: Synthesis of Naphthylpyridines from Unsymmetrical Naphthylheptadiynes and the Configurational Stability of the Biaryl Axis.
• Authors of publication: Fischer, Fabian; Siegle, Alexander F.; Checinski, Marek; Fischer, Christine; Kral, Karolin; Thede, Richard; Trapp, Oliver; Hapke, Marko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3087 - 3102
• a: 8.1798 ± 0.0002 Å
• b: 18.7387 ± 0.0005 Å
• c: 26.748 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099.9 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No