Information card for entry 1516124

Structure parameters

• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: c1(c(OCCCC)c2c([nH]c1=O)ccc(c2)C)c1ccc(cc1)C
• Title of publication: Cu(i)-catalyzed chemical fixation of CO2 with 2-alkynylaniline into 4-hydroxyquinolin-2(1H)-one
• Authors of publication: Guo, Chun-Xiao; Zhang, Wen-Zhen; Liu, Si; Lu, Xiao-Bing
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1570
• a: 7.7051 ± 0.0004 Å
• b: 10.8189 ± 0.0005 Å
• c: 11.1726 ± 0.0005 Å
• α: 75.918 ± 0.003°
• β: 86.59 ± 0.003°
• γ: 87.802 ± 0.003°
• Cell volume: 901.49 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No