Information card for entry 4106832

Structure parameters

• Formula: C22 H22 Cl I N O5
• Calculated formula: C22 H22 Cl I N O5
• SMILES: IC[C@@]1(C[C@@]2(CC(C1)(C(=O)OC)C(=O)OC)COc1c3ncccc3c(Cl)cc21)C.IC[C@]1(C[C@]2(CC(C1)(C(=O)OC)C(=O)OC)COc1c3ncccc3c(Cl)cc21)C
• Title of publication: Palladium-Catalyzed Carbohalogenation: Bromide to Iodide Exchange and Domino Processes
• Authors of publication: Stephen G. Newman; Jennifer K. Howell; Norman Nicolaus; Mark Lautens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14916 - 14919
• a: 20.0654 ± 0.0002 Å
• b: 9.1914 ± 0.0003 Å
• c: 12.3656 ± 0.0006 Å
• α: 90°
• β: 100.57 ± 0.0018°
• γ: 90°
• Cell volume: 2241.88 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No