Information card for entry 1556022

Structure parameters

• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: n1c2c(cc(cc2)C)ccc1C(=O)c1ccccc1
• Title of publication: I₂-Promoted Povarov-Type Reaction Using 1,4-Dithane-2,5-diol as an Ethylene Surrogate: Formal [4 + 2] Synthesis of Quinolines.
• Authors of publication: Wu, Xia; Geng, Xiao; Zhao, Peng; Zhang, Jingjing; Gong, Xingxing; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1550 - 1553
• a: 4.0198 ± 0.0008 Å
• b: 13.908 ± 0.003 Å
• c: 23.21 ± 0.005 Å
• α: 90°
• β: 94.2 ± 0.004°
• γ: 90°
• Cell volume: 1294.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No