Information card for entry 4514728

Structure parameters

• Formula: C22 H24 N2 O6 S
• Calculated formula: C22 H24 N2 O6 S
• SMILES: S(c1c2c(ncc1)cc(OC)c(OC)c2)c1c2cc(OC)c(OC)cc2ncc1.O.O
• Title of publication: Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
• Authors of publication: Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4015
• a: 7.8092 ± 0.0002 Å
• b: 9.7669 ± 0.0002 Å
• c: 14.5366 ± 0.0003 Å
• α: 104.686 ± 0.002°
• β: 101.315 ± 0.002°
• γ: 100.756 ± 0.002°
• Cell volume: 1018.49 ± 0.04 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No