Information card for entry 7159078

Structure parameters

• Formula: C24 H25 N3 S
• Calculated formula: C24 H25 N3 S
• Title of publication: Iridium-catalysed thioether-directed regioselective cycloaddition of internal alkynes with azides.
• Authors of publication: Ye, Peng; Li, Huan-Le; Pu, Jun; Chen, Lei; Wang, Shuang; Xu, Zhen-Yuan; Lou, Shao-Jie; Xu, Dan-Qian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1389 - 1394
• a: 10.5924 ± 0.001 Å
• b: 12.6329 ± 0.0011 Å
• c: 15.3842 ± 0.0017 Å
• α: 90°
• β: 92.6 ± 0.004°
• γ: 90°
• Cell volume: 2056.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No