Information card for entry 4036145

Structure parameters

• Formula: C21 H15 I O2
• Calculated formula: C21 H15 I O2
• SMILES: I/C(=C(OC(=O)c1ccccc1)\c1ccccc1)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: 5.7653 ± 0.0002 Å
• b: 8.9351 ± 0.0004 Å
• c: 17.7277 ± 0.0009 Å
• α: 89.483 ± 0.004°
• β: 88.583 ± 0.004°
• γ: 72.496 ± 0.004°
• Cell volume: 870.66 ± 0.07 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No