Information card for entry 7158887

Structure parameters

• Formula: C41 H36 Cl2 N4 O6 S2
• Calculated formula: C41 H36 Cl2 N4 O6 S2
• Title of publication: Synthesis of pyrrole disulfides via umpolung of β-ketothioamides
• Authors of publication: Meng, Xiangrui; Guo, Weisi; Nan, Guang-Ming; Li, Ming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.2 ± 0.003 Å
• b: 14.629 ± 0.005 Å
• c: 17.002 ± 0.006 Å
• α: 102.494 ± 0.007°
• β: 94.881 ± 0.005°
• γ: 91.629 ± 0.005°
• Cell volume: 1981.7 ± 1.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No