Information card for entry 7158927

Structure parameters

• Formula: C22 H16 N2 O S
• Calculated formula: C22 H16 N2 O S
• Title of publication: Iodine promoted cyclization of N,N'-diphenylthiocarbamides with enaminones：a protocol for the synthesis of poly-substituted 2-iminothiazolines
• Authors of publication: Dong, Zhi-Bing; Xu, Xiao-Hu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.8239 ± 0.0014 Å
• b: 15.77 ± 0.004 Å
• c: 9.954 ± 0.003 Å
• α: 90°
• β: 98.11 ± 0.006°
• γ: 90°
• Cell volume: 905.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No