Information card for entry 1550493

Structure parameters

• Formula: C20 H20 Cl N O2 S
• Calculated formula: C20 H20 Cl N O2 S
• SMILES: S(/C(=C(/NCC=C)c1ccccc1)C(=O)OCC)c1ccc(Cl)cc1
• Title of publication: Electrochemical Oxidative C-H/S-H Cross-Coupling between Enamines and Thiophenols with H2 Evolution
• Authors of publication: Lei, Aiwen; Li, Dan-Dan; Li, Shuaibing; Peng, Chong; Lu, Lijun; Wang , Shengchun; Wang, Pan; Chen, Yi-Hung; Cong, Hengjiang
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.5425 ± 0.0005 Å
• b: 20.2515 ± 0.0009 Å
• c: 8.2218 ± 0.0004 Å
• α: 90°
• β: 92.176 ± 0.002°
• γ: 90°
• Cell volume: 1920.48 ± 0.15 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No