Information card for entry 7159251

Structure parameters

• Formula: C16 H15 N O Se
• Calculated formula: C16 H15 N O Se
• Title of publication: Regioselective C-H chalcogenylation and halogenation of arenes and alkenes under metal-free conditions.
• Authors of publication: Li, Bin; Hu, Mingli; Ge, Jun; Xu, Wei; Wu, Jinghan; Tong, Yao; Zhao, Zhengyi; Liu, Xiuxiu; He, Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2910 - 2916
• a: 15.9417 ± 0.0014 Å
• b: 7.4061 ± 0.0008 Å
• c: 12.3726 ± 0.0014 Å
• α: 90°
• β: 107.42 ± 0.011°
• γ: 90°
• Cell volume: 1393.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No