Information card for entry 1567247

Structure parameters

• Formula: C12 H11 Br I N O
• Calculated formula: C12 H11 Br I N O
• Title of publication: Selective Desaturation of Amides: A Direct Approach to Enamides
• Authors of publication: Li, Xinwei; Cheng, Zengrui; Liu, Jianzhong; Zhang, Ziyao; Song, Song; Jiao, Ning
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 19.7902 ± 0.0014 Å
• b: 6.2266 ± 0.0004 Å
• c: 20.7782 ± 0.0014 Å
• α: 90°
• β: 102.111 ± 0.002°
• γ: 90°
• Cell volume: 2503.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No