Information card for entry 4109460

Structure parameters

• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: O=C1OCCN1C(=C\c1ccccc1)/C=C/C(=O)NC(C)(C)C
• Title of publication: Studies on the Heck Reaction with Alkenyl Phosphates: Can the 1,2-Migration Be Controlled? Scope and Limitations
• Authors of publication: Jean-Philippe Ebran; Anders L. Hansen; Thomas M. Gøgsig; Troels Skrydstrup
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6931 - 6942
• a: 6.1433 ± 0.0019 Å
• b: 16.535 ± 0.007 Å
• c: 18.466 ± 0.008 Å
• α: 65.844 ± 0.01°
• β: 86.374 ± 0.015°
• γ: 89.887 ± 0.018°
• Cell volume: 1707.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1292
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.3042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No