Information card for entry 1565186

Structure parameters

• Formula: C21 H26 F6 I N O2
• Calculated formula: C21 H26 F6 I N O2
• SMILES: c12ccccc1C(C(F)(F)F)(C(F)(F)F)O[I]2/C(CCCC)=C(/NC(=O)C)C(C)(C)C
• Title of publication: Ritter-type iodo(III)amidation of unactivated alkynes for the stereoselective synthesis of multisubstituted enamides
• Authors of publication: Chai, Jinkui; Ding, Wei; Wang, Chen; Ito, Shingo; Wu, Junliang; Yoshikai, Naohiko
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.967 ± 0.0009 Å
• b: 16.2018 ± 0.0014 Å
• c: 13.8919 ± 0.0013 Å
• α: 90°
• β: 90.218 ± 0.005°
• γ: 90°
• Cell volume: 2243.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No