Information card for entry 4130690

Structure parameters

• Formula: C35 H42 N2 O4
• Calculated formula: C35 H42 N2 O4
• SMILES: O=C1C(c2ccc(N(C)C)cc2)(C(=O)CC(C1)(C)C)[C@@H]1OC2=CC(CC(=O)[C@@]2(C=C1)c1ccc(N(C)C)cc1)(C)C.O=C1C(c2ccc(N(C)C)cc2)(C(=O)CC(C1)(C)C)[C@H]1OC2=CC(CC(=O)[C@]2(C=C1)c1ccc(N(C)C)cc1)(C)C
• Title of publication: Nucleophilicity Parameters of Stabilized Iodonium Ylides for Characterizing Their Synthetic Potential.
• Authors of publication: Chelli, Saloua; Troshin, Konstantin; Mayer, Peter; Lakhdar, Sami; Ofial, Armin R.; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 32
• Pages of publication: 10304 - 10313
• a: 10.4286 ± 0.0006 Å
• b: 17.5922 ± 0.001 Å
• c: 17.2786 ± 0.0011 Å
• α: 90°
• β: 103.094 ± 0.006°
• γ: 90°
• Cell volume: 3087.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No