Information card for entry 1542743

Structure parameters

• Formula: C22 H16 Cl N O2 S
• Calculated formula: C22 H16 Cl N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1c(c2ccccc2)c2c(nc1)c(Cl)ccc2
• Title of publication: tert-Butyl Hydroperoxide Mediated Cascade Synthesis of 3-Arylsulfonylquinolines.
• Authors of publication: Zhang, Liangliang; Chen, Su; Gao, Yuzhen; Zhang, Pengbo; Wu, Yile; Tang, Guo; Zhao, Yufen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1286 - 1289
• a: 10.375 ± 0.002 Å
• b: 16.767 ± 0.004 Å
• c: 10.757 ± 0.002 Å
• α: 90°
• β: 97.534 ± 0.004°
• γ: 90°
• Cell volume: 1855.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No