Information card for entry 7155696

Structure parameters

• Formula: C56 H46 N4 O8 S2
• Calculated formula: C56 H46 N4 O8 S2
• Title of publication: Synthesis of disulfides tethered pyrroles from β-ketothioamides via bicyclization/ring-opening/oxidative coupling reaction
• Authors of publication: Li, Cong-Xiang; Liu, Rui-Juan; Yin, Kun; Wen, Li-Rong; Li, Ming
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 11.66 ± 0.003 Å
• b: 12.79 ± 0.002 Å
• c: 20.164 ± 0.005 Å
• α: 75.148 ± 0.011°
• β: 83.74 ± 0.012°
• γ: 72.575 ± 0.013°
• Cell volume: 2771.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No