Information card for entry 4038362

Structure parameters

• Formula: C15 H11 N O Se
• Calculated formula: C15 H11 N O Se
• SMILES: [Se](c1c2c(ccc1O)cncc2)c1ccccc1
• Title of publication: Metal-free Synthesis of Phenol-Aryl Selenides via Dehydrogenative C-Se Coupling of Aryl Selenoxides with Phenols.
• Authors of publication: Liu, Zhengfen; Jiang, Yonggang; Liu, Chunxiang; Zhang, Linlin; Wang, Jing; Li, Tiantian; Zhang, Hongbin; Li, Minyan; Yang, Xiaodong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 16.643 ± 0.003 Å
• b: 21.249 ± 0.004 Å
• c: 14.381 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5085.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No