Information card for entry 4035373

Structure parameters

• Formula: C16 H10 N2 O
• Calculated formula: C16 H10 N2 O
• SMILES: O=c1cc(c(c2ccccn12)C#N)c1ccccc1
• 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: 3.846 ± 0.0008 Å
• b: 24.811 ± 0.005 Å
• c: 12.108 ± 0.002 Å
• α: 90°
• β: 93.01 ± 0.03°
• γ: 90°
• Cell volume: 1153.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No