Information card for entry 2021472

Structure parameters

• Chemical name: Diphenyl [(<i>S</i>)-(‒)-α-methylbenzylamido]phosphate
• Formula: C20 H20 N O3 P
• Calculated formula: C20 H20 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@@H](C)c1ccccc1
• Title of publication: Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)~2~P(O)(N)-based structures
• Authors of publication: Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Damodaran, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 77 - 84
• a: 11.3482 ± 0.0003 Å
• b: 7.3589 ± 0.0001 Å
• c: 11.8714 ± 0.0003 Å
• α: 90°
• β: 113.686 ± 0.003°
• γ: 90°
• Cell volume: 907.87 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0258
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes