Information card for entry 4131002

Structure parameters

• Formula: C16 H18 I N O2
• Calculated formula: C16 H18 I N O2
• SMILES: C=C[C@H]([C@H](C(=O)OC(C)(C)C)I)c1ccc(cc1)C#N.C=C[C@@H]([C@@H](C(=O)OC(C)(C)C)I)c1ccc(cc1)C#N
• Title of publication: Ligand-Controlled Regiodivergence in the Copper-Catalyzed [2,3]- and [1,2]-Rearrangements of Iodonium Ylides.
• Authors of publication: Xu, Bin; Tambar, Uttam K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12073 - 12076
• a: 16.545 ± 0.003 Å
• b: 5.7664 ± 0.0011 Å
• c: 17.656 ± 0.003 Å
• α: 90°
• β: 102.525 ± 0.004°
• γ: 90°
• Cell volume: 1644.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No