Information card for entry 7245350

Structure parameters

• Formula: C15 H9 Cl2 N O S
• Calculated formula: C15 H9 Cl2 N O S
• Title of publication: Photoredox-catalyzed coupling of acyl oxime acetates with thiophenols to give arylthioesters in water at room temperature
• Authors of publication: Fu, Yuanyuan; Zhu, Shengzhen; Zhao, Xueyan; Huang, Shenlin
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 6849 - 6853
• a: 16.3755 ± 0.0011 Å
• b: 7.2951 ± 0.0004 Å
• c: 23.9248 ± 0.0014 Å
• α: 90°
• β: 103.152 ± 0.007°
• γ: 90°
• Cell volume: 2783.1 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0609
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No