Information card for entry 1576299

Structure parameters

• Formula: C40 H40 N2 O2 S
• Calculated formula: C40 H40 N2 O2 S
• Title of publication: Regio-reversed alkenyl-arylation of ynamides <i>via</i> 1,3-olefin shift.
• Authors of publication: Verma, Saumya; Sethi, Manoj; Sahoo, Akhila K.
• Journal of publication: Chemical science
• Year of publication: 2025
• a: 16.356 ± 0.002 Å
• b: 9.5997 ± 0.0012 Å
• c: 22.018 ± 0.003 Å
• α: 90°
• β: 90.001 ± 0.006°
• γ: 90°
• Cell volume: 3457.1 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2678
• Weighted residual factors for all reflections included in the refinement: 0.3072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No