Information card for entry 4028667

Structure parameters

• Formula: C21 H38 N O5 P
• Calculated formula: C21 H38 N O5 P
• SMILES: [C@H](c1ccccc1)(CO)ON([C@@H](C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C.[C@@H](c1ccccc1)(CO)ON([C@H](C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
• 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: 15.6578 ± 0.0002 Å
• b: 9.2645 ± 0.0001 Å
• c: 26.7527 ± 0.0003 Å
• α: 90°
• β: 141.126 ± 0.001°
• γ: 90°
• Cell volume: 2435.62 ± 0.07 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: 0.081
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No