Information card for entry 7160503

Structure parameters

• Formula: C10.5 H8 N O4 S0.5
• Calculated formula: C10.5 H8 N O4 S0.5
• Title of publication: K₂CO₃/TFAA-activated diarylation of α-sulfonyl <i>o</i>-hydroxyacetophenones with <i>o</i>-nitroaryl disulfides to construct sulfonyl bis-<i>o</i>-nitroaryl acetophenones.
• Authors of publication: Chang, Meng-Yang; Hsueh, Nai-Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 4751 - 4757
• a: 8.6503 ± 0.0004 Å
• b: 9.5028 ± 0.0004 Å
• c: 13.7219 ± 0.0005 Å
• α: 73.673 ± 0.003°
• β: 77.253 ± 0.003°
• γ: 66.575 ± 0.004°
• Cell volume: 985.64 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No