Information card for entry 4030008

Structure parameters

• Formula: C18 H23 Cl3 N O6 P
• Calculated formula: C18 H23 Cl3 N O6 P
• SMILES: [P@]1(=O)(N(CCCl)CCCl)O[C@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C)c1ccc(Cl)cc1
• Title of publication: Further Evidence on the Favorable Role of the Anomeric Effect on the Cleavage of HepDirect and Cyclophosphamide Prodrugs.
• Authors of publication: Sartillo-Piscil, Fernando; Quintero, Leticia; Cruz-Gregorio, Silvano; Espinosa-Aguirre, Javier; Elinos-Baez, Carmen M; Höpfl, Herbert; Serrano, Abel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9647 - 9654
• a: 6.2184 ± 0.0015 Å
• b: 16.744 ± 0.004 Å
• c: 10.777 ± 0.003 Å
• α: 90°
• β: 91.444 ± 0.004°
• γ: 90°
• Cell volume: 1121.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No