Information card for entry 4034912

Structure parameters

• Formula: C20 H22 N2 O3 S
• Calculated formula: C20 H22 N2 O3 S
• SMILES: S(=O)(=O)(NC1c2n(c3c(c2CCC1)cccc3)COC)c1ccccc1
• Title of publication: Iodine-Catalyzed C-H Amidation and Imination at the 2α-Position of 2,3-Disubstituted Indoles with Chloramine Salts.
• Authors of publication: Liu, Xiaozu; Zhou, Yuxiang; Yang, Zhongqin; Li, Qin; Zhao, Liang; Liu, Peijun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4665 - 4673
• a: 26.6839 ± 0.001 Å
• b: 26.6839 ± 0.001 Å
• c: 10.228 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7282.6 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No