Information card for entry 1573916

Structure parameters

• Formula: C16 H20 N6 O2 S2
• Calculated formula: C16 H20 N6 O2 S2
• SMILES: S(=O)(=O)(n1c(c(nc1)CSCCNC(=N\C#N)/NC)C)c1ccccc1
• 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: 7.0417 ± 0.0001 Å
• b: 21.4946 ± 0.0001 Å
• c: 12.9761 ± 0.0001 Å
• α: 90°
• β: 104.119 ± 0.001°
• γ: 90°
• Cell volume: 1904.71 ± 0.03 ų
• Cell temperature: 283.2 ± 0.7 K
• Ambient diffraction temperature: 283.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No