Information card for entry 4038579

Structure parameters

• Formula: C16 H12 N S2
• Calculated formula: C16 H12 N S2
• Title of publication: DBU-Promoted Demethoxylative Thioannulation of Alkynyl Oxime Ethers with Sulfur for the Synthesis of Bisisothiazole-4-yl Disulfides.
• Authors of publication: Li, Ling; Chen, Qian; Xu, Honghui; Zhang, Xiao-Hong; Zhang, Xing-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.894 ± 0.008 Å
• b: 12.886 ± 0.006 Å
• c: 11.479 ± 0.005 Å
• α: 90°
• β: 92.493 ± 0.009°
• γ: 90°
• Cell volume: 2792 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No