Information card for entry 1555879

Structure parameters

• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: O=C(C(=C1Nc2c(cccc2C=C1)C)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Metal-Free, Site-Selective Addition to Ynones: An Approach to Synthesize Substituted Quinoline Derivatives.
• Authors of publication: Chen, Zi-Sheng; Yang, Fang; Ling, Huibo; Li, Mengxue; Gao, Jin-Ming; Ji, Kegong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5828 - 5831
• a: 6.38 ± 0.0011 Å
• b: 11.8204 ± 0.0017 Å
• c: 13.095 ± 0.002 Å
• α: 96.666 ± 0.013°
• β: 95.878 ± 0.014°
• γ: 102.772 ± 0.013°
• Cell volume: 948.2 ± 0.3 ų
• Cell temperature: 300.79 ± 0.1 K
• Ambient diffraction temperature: 300.79 ± 0.1 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: 0.0574
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No