Information card for entry 4034827

Structure parameters

• Formula: C12 H14 N2 O3 Se
• Calculated formula: C12 H14 N2 O3 Se
• SMILES: [Se]=C(N(CC)CC)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Selenium Dioxide As an Alternative Reagent for the Direct α-Selenoamidation of Aryl Methyl Ketones.
• Authors of publication: Shangpliang, O. Risuklang; Kshiar, Baskhemlang; Wanniang, Kmendashisha; Marpna, Ibakyntiew D.; Lipon, Tyrchain Mitre; Laloo, Badaker M.; Myrboh, Bekington
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5829 - 5835
• a: 7.1388 ± 0.0007 Å
• b: 18.695 ± 0.002 Å
• c: 10.5157 ± 0.0013 Å
• α: 90°
• β: 104.938 ± 0.01°
• γ: 90°
• Cell volume: 1356 ± 0.3 ų
• Cell temperature: 295.6 ± 0.3 K
• Ambient diffraction temperature: 295.6 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0411
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No