Information card for entry 1561396

Structure parameters

• Formula: C17 H20 Cl N O3 S
• Calculated formula: C17 H20 Cl N O3 S
• Title of publication: Divergent Reactivity of Sulfinates with Pyridinium Salts Based on One- versus Two-Electron Pathways
• Authors of publication: Kim, Myojeong; You, Euna; Park, Seongjin; Hong, Sungwoo
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.8411 ± 0.0002 Å
• b: 15.3599 ± 0.0004 Å
• c: 17.0637 ± 0.0005 Å
• α: 90°
• β: 100.751 ± 0.0011°
• γ: 90°
• Cell volume: 1761.56 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No