Information card for entry 7219618

Structure parameters

• Formula: C20 H14 N4 O Se
• Calculated formula: C20 H14 N4 O Se
• SMILES: c1(ccccc1)[Se]c1c(c(c(c(n1)N)C#N)c1ccc(cc1)OC)C#N
• Title of publication: Ultrasound assisted multicomponent reactions: a green method for the synthesis of highly functionalized selenopyridines using reusable polyethylene glycol as reaction medium
• Authors of publication: Khan, Md Nasim; Karamthulla, Shaik; Choudhury, Md Lokman H.; Faizi, Md. Serajul Haque
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.9301 ± 0.0005 Å
• b: 18.6114 ± 0.0012 Å
• c: 11.7983 ± 0.0008 Å
• α: 90°
• β: 96.431 ± 0.002°
• γ: 90°
• Cell volume: 1730.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No