Information card for entry 7129532

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• 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: 10.0228 ± 0.0005 Å
• b: 9.8396 ± 0.0005 Å
• c: 11.04 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1088.77 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No