Information card for entry 2022345

Structure parameters

• Chemical name: Diphenyl [(<i>S</i>)-(-)-α-4-dimethylbenzylamido]phosphate
• Formula: C21 H22 N O3 P
• Calculated formula: C21 H22 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@H](C)c1ccc(cc1)C
• Title of publication: Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides
• Authors of publication: Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 186 - 196
• a: 11.6763 ± 0.0001 Å
• b: 7.2768 ± 0.0001 Å
• c: 22.3075 ± 0.0001 Å
• α: 90°
• β: 96.6429 ± 0.0006°
• γ: 90°
• Cell volume: 1882.66 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9862
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes