Information card for entry 4036989

Structure parameters

• Formula: C27 H21 N O2
• Calculated formula: C27 H21 N O2
• SMILES: n1c(c(C(=O)c2ccccc2)c(c(C(=O)c2ccccc2)c1c1ccccc1)C)C
• Title of publication: Metal-Free Synthesis of Fully Substituted Pyridines via Ring Construction Based on the Domino Reactions of Enaminones and Aldehydes.
• Authors of publication: Wan, Jie-Ping; Jing, Yanfeng; Hu, Changfeng; Sheng, Shouri
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6826 - 6831
• a: 8.3659 ± 0.0017 Å
• b: 11.415 ± 0.002 Å
• c: 12.415 ± 0.003 Å
• α: 110.78 ± 0.03°
• β: 90.62 ± 0.03°
• γ: 106.74 ± 0.03°
• Cell volume: 1053 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No