Information card for entry 4036144

Structure parameters

• Formula: C20 H18 I N O4
• Calculated formula: C20 H18 I N O4
• SMILES: I/C(=C(OC(=O)C)\N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1
• 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: 8.46912 ± 0.00008 Å
• b: 9.73854 ± 0.00011 Å
• c: 22.7407 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1875.58 ± 0.03 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0185
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No