Information card for entry 7158515

Structure parameters

• Formula: C20 H20 Cl N O2 S
• Calculated formula: C20 H20 Cl N O2 S
• SMILES: Clc1ccc(cc1)C(=O)C(=C\N1CCOCC1)\Sc1ccccc1C
• Title of publication: Copper-catalyzed direct sulfenoamination of saturated ketones <i>via in situ</i> formed enaminones.
• Authors of publication: Wang, Jiateng; Zhuang, Yunqing; Zhao, Jie; Bi, Yusong; Li, Chunyan; Bi, Gehua; Yang, Kai; Huang, Xin; Zhang, Weimin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1749 - 1753
• a: 9.4606 ± 0.0005 Å
• b: 15.2394 ± 0.0008 Å
• c: 13.4503 ± 0.0008 Å
• α: 90°
• β: 108.685 ± 0.003°
• γ: 90°
• Cell volume: 1836.98 ± 0.18 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No