Information card for entry 7156996

Structure parameters

• Formula: C20 H18 N2 O4 S
• Calculated formula: C20 H18 N2 O4 S
• Title of publication: Regioselective C-C cross-coupling of 1,2,4-thiadiazoles with maleimides through iridium-catalyzed C-H activation.
• Authors of publication: Tian, Ting; Dong, An-Shun; Chen, Dan; Cao, Xian-Ting; Wang, Guannan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 33
• Pages of publication: 7664 - 7668
• a: 9.231 ± 0.003 Å
• b: 9.999 ± 0.003 Å
• c: 11.902 ± 0.004 Å
• α: 113.249 ± 0.004°
• β: 91.355 ± 0.004°
• γ: 107.746 ± 0.003°
• Cell volume: 948.2 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No