Information card for entry 7241884

Structure parameters

• Formula: C10 H7 I N2 O S
• Calculated formula: C10 H7 I N2 O S
• SMILES: N/C=C(C(=O)c1ccc(I)cc1)\SC#N
• Title of publication: Electrochemical oxidative thiocyanation and amination of enaminones towards the synthesis of multi-substituted alkenes
• Authors of publication: Lu, Fangling; Zhang, Kan; Yao, Yanxiu; Yin, Ying; Chen, Jiafu; Zhang, Xinwei; Wang, Yin; Lu, Lijun; Gao, Ziwei; Lei, Aiwen
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 763 - 766
• a: 7.7399 ± 0.0002 Å
• b: 13.3332 ± 0.0003 Å
• c: 10.8147 ± 0.0002 Å
• α: 90°
• β: 95.823 ± 0.002°
• γ: 90°
• Cell volume: 1110.29 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No