Information card for entry 2231460

Structure parameters

• Chemical name: Diphenyl [(<i>S</i>)-1-phenylpropanamido]phosphate
• Formula: C21 H22 N O3 P
• Calculated formula: C21 H22 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@@H](CC)c1ccccc1
• Title of publication: Diphenyl [(<i>S</i>)-1-phenylpropanamido]phosphate
• Authors of publication: Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Negari, Monireh; Nečas, Marek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2512
• a: 5.4853 ± 0.0003 Å
• b: 8.145 ± 0.0011 Å
• c: 41.162 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1839 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes