Information card for entry 4027424

Structure parameters

• Formula: C H Cl N O
• Calculated formula: C2.13333 H1.70667 Cl0.213333 N0.213333 O0.213333
• SMILES: c1(=O)c(C(=O)Nc2c(cccc2)Cl)c(n(c(c1)C)c1ccccc1Cl)C
• Title of publication: Approach to Polysubstituted 4-Pyridones from N-Aryl Acetoacetamides via a N to C1,3-Acyl Migration Mediated by Sodium Persulfate
• Authors of publication: Zhiguo Zhang; Shiliang Fang; Qingfeng Liu; Guisheng Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7665 - 7670
• a: 13.8598 ± 0.0007 Å
• b: 11.5756 ± 0.0007 Å
• c: 23.3102 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3739.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No