Information card for entry 7155030

Structure parameters

• Chemical name: Diethyl (1-(tert-butyl(1-(4-fluorophenyl)ethoxy)amino)-2,2-dimethylpropyl)phosphonate
• Formula: C21 H37 F N O4 P
• Calculated formula: C21 H37 F N O4 P
• SMILES: P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccc(F)cc1)C)C(C)(C)C)C(C)(C)C.P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccc(F)cc1)C)C(C)(C)C)C(C)(C)C
• Title of publication: C-ON bond homolysis in alkoxyamines. Part 12: the effect of the para-substituent in the 1-phenylethyl fragment.
• Authors of publication: Audran, Gérard; Brémond, Paul; Joly, Jean-Patrick; Marque, Sylvain R. A.; Yamasaki, Toshihide
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3574 - 3583
• a: 9.0712 ± 0.0003 Å
• b: 10.2972 ± 0.0003 Å
• c: 13.5576 ± 0.0003 Å
• α: 75.983 ± 0.002°
• β: 80.691 ± 0.002°
• γ: 78.803 ± 0.002°
• Cell volume: 1196.5 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No