Information card for entry 4104633

Structure parameters

• Formula: C18 H17 I N2
• Calculated formula: C18 H17 I N2
• SMILES: c1cc2ccccc2cc1C(C=C)N[n+]1ccccc1.[I-]
• Title of publication: Unlocking Ylide Reactivity in the Metal-Catalyzed Allylic Substitution Reaction: Stereospecific Construction of Primary Allylic Amines with Aza-Ylides
• Authors of publication: P. Andrew Evans; Elizabeth A. Clizbe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8722 - 8723
• a: 17.287 ± 0.005 Å
• b: 8.552 ± 0.002 Å
• c: 11.053 ± 0.003 Å
• α: 90°
• β: 91.16 ± 0.07°
• γ: 90°
• Cell volume: 1633.7 ± 0.8 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 4
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No