Information card for entry 4514721

Structure parameters

• Formula: C17 H15 Cl N2 O4 S
• Calculated formula: C17 H15 Cl N2 O4 S
• SMILES: S(=O)(=O)(c1nc(Cl)nc2c1cc(OC)c(OC)c2)c1ccc(cc1)C
• 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: 10.7209 ± 0.0002 Å
• b: 11.7327 ± 0.0002 Å
• c: 13.2944 ± 0.0003 Å
• α: 90°
• β: 97.17 ± 0.002°
• γ: 90°
• Cell volume: 1659.16 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No