Information card for entry 7159481

Structure parameters

• Formula: C12 H8 Cl N3 O
• Calculated formula: C12 H8 Cl N3 O
• SMILES: c1ccccc1n1cc(c(c(c1=O)Cl)N)C#N
• Title of publication: Access to 2-pyridinones comprising enaminonitriles <i>via</i> AgOAc promoted cascade reactions of thioesters with aminomethylene malononitriles.
• Authors of publication: Zhu, Chen; Zhou, Jubao; Li, Tianxing; Yang, Jiaxin; Jin, Hui; Zhang, Lixin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 34
• Pages of publication: 6881 - 6885
• a: 11.1261 ± 0.0007 Å
• b: 7.8636 ± 0.0005 Å
• c: 25.4825 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No