Information card for entry 7157184

Structure parameters

• Formula: C19 H16 N2 S
• Calculated formula: C19 H16 N2 S
• Title of publication: The solvent-controlled chemoselective construction of C-S/S-S bonds via the Michael reaction/thiol coupling of quinoline-2-thiones.
• Authors of publication: Zhang, Xi; Wang, Tong-Lin; Liu, Xiao-Jun; Wang, Xi-Cun; Quan, Zheng-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2379 - 2383
• a: 8.5086 ± 0.0004 Å
• b: 17.1346 ± 0.0008 Å
• c: 22.5907 ± 0.0011 Å
• α: 90°
• β: 99.192 ± 0.002°
• γ: 90°
• Cell volume: 3251.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No