Information card for entry 4032180

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: c1cccnc1C(=O)N(c1ccccc1)c1ccccc1
• Title of publication: Copper Catalyzed C-N Cross-Coupling Reaction of Aryl Boronic Acids at Room Temperature through Chelation Assistance.
• Authors of publication: Sahoo, Harekrishna; Mukherjee, Sayan; Grandhi, Gowri Sankar; Selvakumar, Jayaraman; Baidya, Mahiuddin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2764 - 2771
• a: 17.3073 ± 0.0007 Å
• b: 9.4291 ± 0.0004 Å
• c: 17.5336 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No