Information card for entry 7130776

Structure parameters

• Formula: C20 H19 N O2 Se
• Calculated formula: C20 H19 N O2 Se
• SMILES: [Se](c1ccccc1)c1c2C(=O)C(=C(NCCC)C(=O)c2ccc1)C
• Title of publication: Regioselective peri-C–H selenylation of aromatic compounds with weakly coordinating ketone groups
• Authors of publication: Duan, Bingbing; Wu, Yao; Gao, Yi; Ying, Linkun; Tang, Jielin; Hu, Shiyu; Zhao, Qiuhua; Song, Zengqiang
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.0338 ± 0.0003 Å
• b: 8.4987 ± 0.0004 Å
• c: 13.3369 ± 0.0005 Å
• α: 74.087 ± 0.004°
• β: 74.63 ± 0.003°
• γ: 81.377 ± 0.004°
• Cell volume: 841.45 ± 0.06 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No