Information card for entry 7245307

Structure parameters

• Formula: C17 H11 Br N2 O S
• Calculated formula: C17 H11 Br N2 O S
• SMILES: Brc1c(CN2C(=O)c3c(cccc3)C\2=C/SC#N)cccc1
• Title of publication: Electrochemical oxidative regio- and stereo-selective thio(seleno)cyanation of enamides and mechanistic insights
• Authors of publication: Gu, Qingyun; Cheng, Zhenfeng; Xiong, Xing; Xiong, Biao; Zhao, Yu; Xu, Hua-Dong; Zhang, Yanan; Qiu, Xiaodong; Zeng, Xiaobao
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 17
• Pages of publication: 6556 - 6561
• a: 12.839 ± 0.0012 Å
• b: 9.1349 ± 0.0011 Å
• c: 13.4055 ± 0.0016 Å
• α: 90°
• β: 99.269 ± 0.011°
• γ: 90°
• Cell volume: 1551.7 ± 0.3 ų
• Cell temperature: 249.97 ± 0.1 K
• Ambient diffraction temperature: 249.97 ± 0.1 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: 0.0876
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No