Information card for entry 1540609

Structure parameters

• Formula: C20 H20 N2 O S
• Calculated formula: C20 H20 N2 O S
• SMILES: S(c1ccc(NC(=O)C(C)(C)C)c2c1cccn2)c1ccccc1
• Title of publication: Copper-Mediated Remote C-H Bond Chalcogenation of Quinolines on the C5 Position.
• Authors of publication: Zhu, Longzhi; Qiu, Renhua; Cao, Xin; Xiao, Song; Xu, Xinhua; Au, Chak-Tong; Yin, Shuang-Feng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5528 - 5531
• a: 10.5944 ± 0.0018 Å
• b: 5.6765 ± 0.001 Å
• c: 27.958 ± 0.005 Å
• α: 90°
• β: 94.681 ± 0.003°
• γ: 90°
• Cell volume: 1675.8 ± 0.5 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: 0.0953
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No