Information card for entry 1573915

Structure parameters

• Formula: C14 H12 O5 S
• Calculated formula: C14 H12 O5 S
• Title of publication: An organophotocatalytic redox-neutral strategy for late-stage drug functionalization with SO₂ gas.
• Authors of publication: Datta, Paramita; Maji, Subir; Biswas, Prativa; Jain, Divya; Dey, Partha Protim; Mandal, Swadhin K.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5064 - 5075
• a: 8.5144 ± 0.0005 Å
• b: 11.3398 ± 0.0008 Å
• c: 13.7819 ± 0.0009 Å
• α: 91.78 ± 0.002°
• β: 101.702 ± 0.002°
• γ: 90.986 ± 0.002°
• Cell volume: 1302 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No