Information card for entry 1573921

Structure parameters

• Formula: C17 H18 N3 O2 S2
• Calculated formula: C17 H17 N3 O2 S2
• 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: 13.3042 ± 0.0005 Å
• b: 15.8775 ± 0.0007 Å
• c: 16.5955 ± 0.0008 Å
• α: 90°
• β: 110.243 ± 0.002°
• γ: 90°
• Cell volume: 3289.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No