Information card for entry 7155899

Structure parameters

• Formula: C20 H37 N2 O5 P
• Calculated formula: C20 H37 N2 O5 P
• SMILES: P(=O)(OCC)(OCC)[C@H](N(O[C@H](c1ncccc1)C)C(C)(C)CO)C(C)(C)C.P(=O)(OCC)(OCC)[C@@H](N(O[C@@H](c1ncccc1)C)C(C)(C)CO)C(C)(C)C
• Title of publication: How intramolecular hydrogen bonding (IHB) controls the C–ON bond homolysis in alkoxyamines
• Authors of publication: Audran, Gérard; Bikanga, Raphael; Brémond, Paul; Edeleva, Mariya; Joly, Jean-Patrick; Marque, Sylvain R. A.; Nkolo, Paulin; Roubaud, Valérie
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 14.4884 ± 0.0006 Å
• b: 12.0955 ± 0.0004 Å
• c: 14.1006 ± 0.0006 Å
• α: 90°
• β: 108.748 ± 0.005°
• γ: 90°
• Cell volume: 2339.94 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.07
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No