Information card for entry 1573918

Structure parameters

• Formula: C23 H20 Cl N3 O3 S
• Calculated formula: C23 H20 Cl N3 O3 S
• SMILES: S(=O)(=O)(N1CCN(C2=Nc3c(Oc4c2cc(Cl)cc4)cccc3)CC1)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: 16.5203 ± 0.0001 Å
• b: 11.144 ± 0.0001 Å
• c: 23.4626 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4319.52 ± 0.06 ų
• Cell temperature: 290 ± 9 K
• Ambient diffraction temperature: 290.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No