Information card for entry 7160418

Structure parameters

• Formula: C22 H20 Cl2 N2 O2 S2
• Calculated formula: C22 H20 Cl2 N2 O2 S2
• Title of publication: Base-controlled regioselectivity <i>via</i> distinct mechanisms during C-H thionation of azinium salts with elemental sulfur.
• Authors of publication: Kositova, Olga A.; Bugaenko, Dmitry I.; Goncharenko, Victoria E.; Nechaev, Mikhail S.; Karchava, Alexander V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3547 - 3552
• a: 17.8909 ± 0.0005 Å
• b: 3.9857 ± 0.0001 Å
• c: 29.2748 ± 0.0008 Å
• α: 90°
• β: 102.306 ± 0.001°
• γ: 90°
• Cell volume: 2039.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0547
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No