Information card for entry 1504119

Structure parameters

• Formula: C17 H15 I N2 O2
• Calculated formula: C17 H15 I N2 O2
• SMILES: c1(ccccc1/N=C(Cc1ccccc1)/N1CCOC1=O)I
• Title of publication: Highly regioselective Au(I)-catalyzed hydroamination of ynamides and propiolic acid derivatives with anilines.
• Authors of publication: Kramer, Søren; Dooleweerdt, Karin; Lindhardt, Anders Thyboe; Rottländer, Mario; Skrydstrup, Troels
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4208 - 4211
• a: 7.8625 ± 0.0003 Å
• b: 10.7999 ± 0.0004 Å
• c: 18.3965 ± 0.0008 Å
• α: 90°
• β: 90.968 ± 0.002°
• γ: 90°
• Cell volume: 1561.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.017
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No