Information card for entry 1545951

Structure parameters

• Formula: C7 H7 N O2 S
• Calculated formula: C7 H7 N O2 S
• SMILES: c1cc(cs1)C(=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: 9.5486 ± 0.0005 Å
• b: 14.0756 ± 0.0009 Å
• c: 5.967 ± 0.0003 Å
• α: 90°
• β: 105.349 ± 0.002°
• γ: 90°
• Cell volume: 773.37 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No