Information card for entry 7246829

Structure parameters

• Formula: C11 H9 N O2 S
• Calculated formula: C11 H9 N O2 S
• SMILES: s1c(C(=O)c2ccccc2)cnc1OC
• Title of publication: An electrochemical-enabled cascaded cyclization of enaminones with potassium thiocyanate and alcohols to access 2-alkoxythiazoles
• Authors of publication: Li, Dandan; Chen, Long; Jin, Yang; Wang, Xiaochen; Liu, Long; Li, Yilin; Chen, Gongyuan; Wu, Guanhao; Qin, Yujie; Yang, Leilei; Wang, Mengke; Zhao, Lulu; Xu, Zhihong; Wen, Jiangwei
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 4656 - 4661
• a: 12.545 ± 0.005 Å
• b: 3.9268 ± 0.0016 Å
• c: 21.018 ± 0.009 Å
• α: 90°
• β: 106.758 ± 0.006°
• γ: 90°
• Cell volume: 991.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No