Information card for entry 7127601

Structure parameters

• Formula: C22 H17 N O Se
• Calculated formula: C22 H17 N O Se
• Title of publication: Electrochemical regioselective selenylation/oxidation of N-alkylisoquinolinium salts via double C(sp²)-H bond functionalization.
• Authors of publication: Liu, Xiang; Wang, Yajun; Song, Dan; Wang, Yuhan; Cao, Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 97
• Pages of publication: 15325 - 15328
• a: 5.5032 ± 0.0006 Å
• b: 14.7847 ± 0.0017 Å
• c: 21.373 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No