Information card for entry 1547078

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: Cc1cc2c(cc1)nc(c(c2)C)C(=O)c1ccccc1
• Title of publication: Synergistic I2/Amine Promoted Povarov-Type Reaction for the Synthesis of 2-Acyl-3-aryl(alkyl)quinolines Using Aryl(alkyl)acetaldehydes as Alkene Surrogates.
• Authors of publication: Geng, Xiao; Wu, Xia; Zhao, Peng; Zhang, Jingjing; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4179 - 4182
• a: 9.098 ± 0.002 Å
• b: 12.686 ± 0.003 Å
• c: 12.465 ± 0.003 Å
• α: 90°
• β: 104.57 ± 0.003°
• γ: 90°
• Cell volume: 1392.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No