Information card for entry 7129529

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=N(=O)CCC(=O)c1ccccc1
• Title of publication: Synthesis of β-Nitro Ketone from Geminal Bromonitroalkane and Silyl Enol Ether by Visible Light Photoredox Catalysis
• Authors of publication: Cao, Haoying; Ma, Shanshan; Feng, Yanhong; Guo, Yawen; Jiao, Peng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.61652 ± 0.00015 Å
• b: 8.245 ± 0.0003 Å
• c: 9.0227 ± 0.0003 Å
• α: 90°
• β: 92.654 ± 0.002°
• γ: 90°
• Cell volume: 417.38 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No