Information card for entry 1545561

Structure parameters

• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: c1ccccc1C(=O)/C(=N/O)C
• 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: 9.7456 ± 0.0005 Å
• b: 14.1679 ± 0.0005 Å
• c: 6.2215 ± 0.0002 Å
• α: 90°
• β: 106.761 ± 0.002°
• γ: 90°
• Cell volume: 822.54 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No