Information card for entry 1543795

Structure parameters

• Formula: C20 H14 N2 O3 S Se
• Calculated formula: C20 H14 N2 O3 S Se
• SMILES: c1ccc2cccc(c2n1)NC(=O)c1c(ccs1)[Se](c1ccccc1)(=O)=O
• Title of publication: Copper-Catalyzed 8-Aminoquinoline-Directed Selenylation of Arene and Heteroarene C-H Bonds.
• Authors of publication: Mandal, Anup; Sahoo, Harekrishna; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3202 - 3205
• a: 14.7324 ± 0.0005 Å
• b: 8.1294 ± 0.0002 Å
• c: 15.0674 ± 0.0005 Å
• α: 90°
• β: 91.7272 ± 0.0015°
• γ: 90°
• Cell volume: 1803.74 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No