Information card for entry 4028671

Structure parameters

• Formula: C22 H40 N O5 P
• Calculated formula: C22 H40 N O5 P
• SMILES: [C@H](COC)(c1ccccc1)ON(C(C)(C)C)[C@@H](C(C)(C)C)P(=O)(OCC)OCC.[C@@H](COC)(c1ccccc1)ON(C(C)(C)C)[C@H](C(C)(C)C)P(=O)(OCC)OCC
• Title of publication: Intramolecular Hydrogen Bond in Alkoxyamines. Influence on the C-ON Bond Homolysis
• Authors of publication: Paul Brémond; Teddy Butscher; Valérie Roubaud; Didier Siri; Stéphane Viel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10524 - 10529
• a: 8.1829 ± 0.0002 Å
• b: 37.5161 ± 0.0008 Å
• c: 8.6128 ± 0.0002 Å
• α: 90°
• β: 108.326 ± 0.001°
• γ: 90°
• Cell volume: 2509.95 ± 0.1 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: 0.0976
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No