Information card for entry 1555121

Structure parameters

• Formula: C20 H38 N3 O4 P
• Calculated formula: C20 H38 N3 O4 P
• SMILES: P(=O)(OCC)(OCC)[C@@H](N(O[C@@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C.P(=O)(OCC)(OCC)[C@H](N(O[C@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C
• Title of publication: Enzymatic triggering of C–ON bond homolysis of alkoxyamines
• Authors of publication: Audran, Gérard; Bosco, Lionel; Brémond, Paul; Jugniot, Natacha; Marque, Sylvain R. A.; Massot, Philippe; Mellet, Philippe; Moussounda Moussounda Koumba, Tataye; Parzy, Elodie; Rivot, Angélique; Thiaudière, Eric; Voisin, Pierre; Wedl, Carina; Yamasaki, Toshihide
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3663
• a: 8.8282 ± 0.0006 Å
• b: 22.0666 ± 0.0014 Å
• c: 12.5309 ± 0.0006 Å
• α: 90°
• β: 96.936 ± 0.005°
• γ: 90°
• Cell volume: 2423.3 ± 0.3 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: 0.0584
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No