Information card for entry 1555120

Structure parameters

• Formula: C20 H40 N3 O5 P
• Calculated formula: C20 H40 N3 O5 P
• SMILES: P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C.O.P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C.O
• 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: 9.2786 ± 0.0006 Å
• b: 9.5213 ± 0.0006 Å
• c: 15.4265 ± 0.0006 Å
• α: 75.673 ± 0.004°
• β: 76.438 ± 0.004°
• γ: 71.3 ± 0.005°
• Cell volume: 1232.75 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No