Information card for entry 7157213

Structure parameters

• Formula: C22 H17 N O Se
• Calculated formula: C22 H17 N O Se
• Title of publication: Metal-free switchable ortho/ipso-cyclization of N-aryl alkynamides: divergent synthesis of 3-selenyl quinolin-2-ones and azaspiro[4,5]trienones
• Authors of publication: Sahoo, Harekrishna; Grandhi, Gowri Sankar; Ramakrishna, Isai; Baidya, Mahiuddin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 7.776 ± 0.0018 Å
• b: 15.236 ± 0.003 Å
• c: 15.292 ± 0.004 Å
• α: 90°
• β: 101.96 ± 0.013°
• γ: 90°
• Cell volume: 1772.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1005
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No