Information card for entry 7130775

Structure parameters

• Formula: C15 H10 O2 Se
• Calculated formula: C15 H10 O2 Se
• SMILES: [Se](c1c2c(OC=CC2=O)ccc1)c1ccccc1
• 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: 7.9033 ± 0.0005 Å
• b: 11.9615 ± 0.0007 Å
• c: 14.6472 ± 0.0009 Å
• α: 73.3 ± 0.005°
• β: 83.619 ± 0.005°
• γ: 74.42 ± 0.005°
• Cell volume: 1276.68 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No