Information card for entry 1555880

Structure parameters

• Formula: C31 H21 N O2
• Calculated formula: C31 H21 N O2
• SMILES: O(c1c(c2ccccc2c2ccccc12)c1nc2c(cc1)cccc2C)C(=O)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: 9.247 ± 0.006 Å
• b: 10.736 ± 0.004 Å
• c: 12.601 ± 0.005 Å
• α: 74.29 ± 0.03°
• β: 78.02 ± 0.04°
• γ: 74.27 ± 0.04°
• Cell volume: 1146.9 ± 1 ų
• Cell temperature: 294.6 ± 0.6 K
• Ambient diffraction temperature: 294.6 ± 0.6 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: 0.3872
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.3364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No