Information card for entry 7128537

Structure parameters

• Formula: C21 H21 N O2 S
• Calculated formula: C21 H21 N O2 S
• SMILES: S(C(=C(\c1ccccc1)CC=C)\N1C(=O)OCC1)c1ccc(cc1)C
• Title of publication: Yb(iii)-catalysed syn-thioallylation of ynamides.
• Authors of publication: Gogoi, Manash Protim; Vanjari, Rajeshwer; Prabagar, B.; Yang, Shengwen; Dutta, Shubham; Mallick, Rajendra K.; Gandon, Vincent; Sahoo, Akhila K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 61
• Pages of publication: 7521 - 7524
• a: 6.1683 ± 0.0009 Å
• b: 18.221 ± 0.003 Å
• c: 8.3375 ± 0.0014 Å
• α: 90°
• β: 100.838 ± 0.005°
• γ: 90°
• Cell volume: 920.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No