Information card for entry 7160499

Structure parameters

• Formula: C12 H8 N2 O5
• Calculated formula: C12 H8 N2 O5
• 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: 7.1658 ± 0.0001 Å
• b: 20.4831 ± 0.0004 Å
• c: 7.7993 ± 0.0002 Å
• α: 90°
• β: 92.643 ± 0.002°
• γ: 90°
• Cell volume: 1143.55 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No