Information card for entry 4514720

Structure parameters

• Formula: C10 H8 Cl N O2 S
• Calculated formula: C10 H8 Cl N O2 S
• SMILES: S(=O)(=O)(c1c2c(ncc1)cc(Cl)cc2)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: 14.4698 ± 0.0006 Å
• b: 5.8318 ± 0.0003 Å
• c: 11.9918 ± 0.0006 Å
• α: 90°
• β: 103.449 ± 0.004°
• γ: 90°
• Cell volume: 984.18 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No