Information card for entry 7223890

Structure parameters

• Formula: C11 H23 N O5 P
• Calculated formula: C11 H23 N O5 P
• SMILES: [C@]1(CC[C@@](C)(CO)[N]1=O)(C)P(=O)(OCC)OCC.[C@@]1(CC[C@](C)(CO)[N]1=O)(C)P(=O)(OCC)OCC
• Title of publication: β-Phosphorus hyperfine coupling constant in nitroxides: 5. Solvent effect
• Authors of publication: Audran, Gérard; Bosco, Lionel; Brémond, Paul; Butscher, Teddy; Franconi, Jean-Michel; Kabitaev, Kuanysh; Marque, Sylvain R. A.; Mellet, Philippe; Parzy, Elodie; Santelli, Maurice; Thiaudière, Eric; Viel, Stéphane
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 5653
• a: 10.3979 ± 0.0002 Å
• b: 13.6246 ± 0.0003 Å
• c: 13.7301 ± 0.0002 Å
• α: 90°
• β: 130.745 ± 0.001°
• γ: 90°
• Cell volume: 1473.65 ± 0.05 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: 0.0764
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No