Information card for entry 4036146

Structure parameters

• Formula: C17 H12 I N O2
• Calculated formula: C17 H12 I N O2
• SMILES: I/C(=C(OC(=O)C)\c1ccccc1)c1ccc(cc1)C#N
• Title of publication: Regio- and stereoselective iodoacyloxylations of alkynes.
• Authors of publication: Priebbenow, Daniel L.; Gable, Robert W.; Baell, Jonathan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4412 - 4418
• a: 25.9617 ± 0.0005 Å
• b: 8.38374 ± 0.00012 Å
• c: 14.3655 ± 0.0002 Å
• α: 90°
• β: 102.867 ± 0.0015°
• γ: 90°
• Cell volume: 3048.22 ± 0.09 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No