Information card for entry 7122661

Structure parameters

• Formula: C12 H17 N O S
• Calculated formula: C12 H17 N O S
• Title of publication: Transition-Metal-Free α-Arylation of Nitroketones with Diaryliodonium Salts for the Synthesis of Tertiary α-Aryl, α-Nitro Ketones
• Authors of publication: An, Yang; Zhang, Xiao-Ming; Li, Ze-Yu; Xiong, Wen-Hui; Yu, Run-Dong; Zhang, Fu-Min
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 8.7338 ± 0.0006 Å
• b: 10.3698 ± 0.0008 Å
• c: 13.3729 ± 0.0009 Å
• α: 90°
• β: 90.226 ± 0.007°
• γ: 90°
• Cell volume: 1211.14 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No