Information card for entry 1573914

Structure parameters

• Formula: C24 H26 O4 S
• Calculated formula: C24 H26 O4 S
• SMILES: S(=O)(=O)(Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@](C(=O)CC3)(C)CC1)CC2)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: 6.1887 ± 0.0002 Å
• b: 15.3738 ± 0.0006 Å
• c: 21.416 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2037.6 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No