Information card for entry 4035372

Structure parameters

• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: c1cccc2c(c(cc(=O)n12)C1CC1)C#N
• 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: 15.858 ± 0.002 Å
• b: 6.8927 ± 0.001 Å
• c: 9.0764 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.1 ± 0.2 ų
• Cell temperature: 99.99 ± 0.18 K
• Ambient diffraction temperature: 99.99 ± 0.18 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No