Information card for entry 1573911

Structure parameters

• Formula: C15 H13 Cl2 N3 O2 S
• Calculated formula: C15 H13 Cl2 N3 O2 S
• SMILES: S(=O)(=O)(N1C(Nc2c(Cl)cccc2Cl)=NCC1)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: 15.203 ± 0.003 Å
• b: 14.457 ± 0.002 Å
• c: 7.3056 ± 0.0014 Å
• α: 90°
• β: 95.595 ± 0.007°
• γ: 90°
• Cell volume: 1598 ± 0.5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No