Information card for entry 4130616

Structure parameters

• Chemical name: N-2,6-dimethylphenyl O-ethoxy, O-vinylphenyl phosphoramidate
• Formula: C18 H22 N O3 P
• Calculated formula: C18 H22 N O3 P
• SMILES: [P](=O)(OCC)(O/C=C\c1ccccc1)Nc1c(cccc1C)C
• Title of publication: Toward anti-Markovnikov 1-Alkyne O-Phosphoramidation: Exploiting Metal-Ligand Cooperativity in a 1,3-N,O-Chelated Cp*Ir(III) Complex.
• Authors of publication: Drover, Marcus W.; Love, Jennifer A.; Schafer, Laurel L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8396 - 8399
• a: 9.898 ± 0.005 Å
• b: 19.451 ± 0.009 Å
• c: 9.138 ± 0.005 Å
• α: 90°
• β: 99.47 ± 0.009°
• γ: 90°
• Cell volume: 1735.3 ± 1.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0922
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No