Information card for entry 1545562

Structure parameters

• Formula: C16 H12 Cl N O4
• Calculated formula: C16 H12 Cl N O4
• SMILES: C(=O)(NC(=O)C(=O)c1ccc(cc1)Cl)OCc1ccccc1
• Title of publication: Nitrosocarbonyl-Henry and Denitration Cascade: Synthesis of α-Ketoamides and α-Keto Oximes.
• Authors of publication: Reddy, Mallu Kesava; Mallik, Sumitava; Ramakrishna, Isai; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1694 - 1697
• a: 7.1293 ± 0.0003 Å
• b: 8.5344 ± 0.0003 Å
• c: 12.1967 ± 0.0005 Å
• α: 92.8941 ± 0.0017°
• β: 92.3808 ± 0.0019°
• γ: 99.1117 ± 0.0017°
• Cell volume: 730.88 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No