Information card for entry 4035371

Structure parameters

• Formula: C20 H12 N2 O
• Calculated formula: C20 H12 N2 O
• SMILES: n12ccc3c(c1c(c(cc2=O)c1ccccc1)C#N)cccc3
• Title of publication: From CO₂ to 4 H-Quinolizin-4-ones: A One-Pot Multicomponent Approach via Ag₂O/Cs₂CO₃ Orthogonal Tandem Catalysis.
• Authors of publication: Dong, Chao-Chen; Xiang, Jun-Feng; Xu, Li-Jin; Gong, Han-Yuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9561 - 9567
• a: 6.8668 ± 0.0002 Å
• b: 14.1172 ± 0.0003 Å
• c: 14.397 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.65 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No