Information card for entry 7118730

Structure parameters

• Formula: C17 H22 I2 N2 O3
• Calculated formula: C17 H22 I2 N2 O3
• SMILES: c1ccccc1N(C(=O)OC(C)(C)C)C(=C(I)I)N1CCOCC1
• Title of publication: Regioselective iodoamination of terminal ynamides for the synthesis of α-amino-β,β-diiodo-enamides.
• Authors of publication: Huang, Hai; Tang, Luning; Han, Xiaobo; He, Guangke; Xi, Yang; Zhu, Hongjun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 23
• Pages of publication: 4321 - 4324
• a: 9.1833 ± 0.0005 Å
• b: 10.6603 ± 0.0006 Å
• c: 20.8558 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2041.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No