Information card for entry 7128525

Structure parameters

• Formula: C19 H18 N2 O3 S
• Calculated formula: C19 H18 N2 O3 S
• SMILES: S(=O)(=O)(N(C(=O)Cc1c2ncccc2ccc1)C)c1ccc(cc1)C
• Title of publication: Metal-free C8-H functionalization of quinoline <i>N</i>-oxides with ynamides.
• Authors of publication: Hu, Weican; Zhang, Feiyang; Chen, Chen; Qi, Tianhang; Shen, Yanlong; Qian, Guoying; Rong, Zhouting
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 57
• Pages of publication: 6995 - 6998
• a: 27.124 ± 0.003 Å
• b: 7.6958 ± 0.0015 Å
• c: 16.5624 ± 0.0016 Å
• α: 90°
• β: 92.951 ± 0.011°
• γ: 90°
• Cell volume: 3452.7 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2587
• Weighted residual factors for all reflections included in the refinement: 0.2998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0482
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No