Information card for entry 1564739

Structure parameters

• Formula: C15 H16 Cl N O2 S
• Calculated formula: C15 H16 Cl N O2 S
• SMILES: S(=O)(=O)(c1c2ccc(Cl)cc2ncc1)C1CCCCC1
• Title of publication: Photoinduced C(sp3)‒H Sulfination Empowers a Direct and Chemoselective Introduction of the Sulfonyl Group
• Authors of publication: Jin, Shengfei; Haug, Graham C.; Trevino, Ramon; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.5955 ± 0.0002 Å
• b: 10.738 ± 0.0003 Å
• c: 11.8452 ± 0.0003 Å
• α: 99.357 ± 0.002°
• β: 93.406 ± 0.002°
• γ: 90.654 ± 0.003°
• Cell volume: 700.84 ± 0.04 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No