Information card for entry 4034850

Structure parameters

• Formula: C20 H16 N2 O2 S
• Calculated formula: C20 H16 N2 O2 S
• SMILES: S(=O)(=O)(Nc1c2c3ncccc3ccc2ccc1)c1ccc(cc1)C
• Title of publication: RuHCl(CO)(PPh₃)₃-Catalyzed Direct Amidation of Arene C-H Bond with Azides.
• Authors of publication: Xiao, Xinsheng; Jia, Guokai; Liu, Fang; Ou, Guangchuan; Xie, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13811 - 13820
• a: 7.312 ± 0.003 Å
• b: 8.177 ± 0.003 Å
• c: 27.472 ± 0.011 Å
• α: 90°
• β: 91.36 ± 0.004°
• γ: 90°
• Cell volume: 1642.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0479
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No