Information card for entry 1568539

Structure parameters

• Formula: C24 H18 N2 S2
• Calculated formula: C24 H18 N2 S2
• Title of publication: Hypervalent iodine-promoted twofold oxidative coupling of amines with amides and thioamides: chemoselective pathway to oxazoles and thiazoles.
• Authors of publication: Nan, Jiang; Ren, Xin; Yan, Qiang; Liu, Shilei; Wang, Jing; Ma, Yangmin; Szostak, Michal
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3338 - 3345
• a: 7.5785 ± 0.0006 Å
• b: 19.2356 ± 0.0016 Å
• c: 13.4588 ± 0.0011 Å
• α: 90°
• β: 92.817 ± 0.002°
• γ: 90°
• Cell volume: 1959.6 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1076
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No