Information card for entry 7155028

Structure parameters

• Chemical name: Diethyl (1-((1-(4-aminophenyl)ethoxy)(tert-butyl)amino)-2,2-dimethylpropyl)phosphonate
• Formula: C21 H39 N2 O4 P
• Calculated formula: C21 H39 N2 O4 P
• SMILES: P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccc(N)cc1)C)C(C)(C)C)C(C)(C)C.P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccc(N)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: 18.0189 ± 0.0003 Å
• b: 13.8383 ± 0.0003 Å
• c: 19.9173 ± 0.0004 Å
• α: 90°
• β: 93.1629 ± 0.0016°
• γ: 90°
• Cell volume: 4958.83 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0801
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No