Information card for entry 4121494

Structure parameters

• Formula: C23 H20 F N3 O4 S
• Calculated formula: C23 H20 F N3 O4 S
• SMILES: S(=O)(=O)(Nc1ccc(F)cc1C(=O)Nc1ccccc1C1=NCCO1)c1ccc(cc1)C
• Title of publication: Cu(II)-Mediated C-H Amidation and Amination of Arenes: Exceptional Compatibility with Heterocycles.
• Authors of publication: Shang, Ming; Sun, Shang-Zheng; Dai, Hui-Xiong; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3354 - 3357
• a: 8.9759 ± 0.001 Å
• b: 11.1688 ± 0.0013 Å
• c: 12.3629 ± 0.0014 Å
• α: 68.596 ± 0.002°
• β: 69.139 ± 0.002°
• γ: 77.785 ± 0.002°
• Cell volume: 1073.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No