Information card for entry 7248335

Structure parameters

• Formula: C22 H17 Cl N2 O S
• Calculated formula: C22 H17 Cl N2 O S
• SMILES: Clc1c(CN2C(=N\c3ccccc3)\SC(C2=O)c2ccccc2)cccc1
• Title of publication: Visible-light-driven three-component annulation for the synthesis of highly functionalized 2-iminothiazolidin-4-ones without photocatalysts
• Authors of publication: Yang, Beining; Wang, Yatang; Yang, Xiaojuan; Li, Yinyin; Zhang, Zhiying; Hua, Xiaofeng; Ouyang, Lu; Zheng, Lvyin; Guo, Wei
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 4477 - 4483
• a: 5.71587 ± 0.00008 Å
• b: 16.8188 ± 0.0003 Å
• c: 20.0111 ± 0.0003 Å
• α: 90°
• β: 90.7375 ± 0.0013°
• γ: 90°
• Cell volume: 1923.59 ± 0.05 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0704
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No