Information card for entry 2022347

Structure parameters

• Chemical name: <i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>R</i>)-(+)-α-ethylbenzyl]phosphoric triamide
• Formula: C25 H28 F2 N3 O2 P
• Calculated formula: C25 H28 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(cccc1F)F)(N[C@@H](c1ccccc1)CC)N[C@@H](c1ccccc1)CC
• 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: 4.9712 ± 0.0001 Å
• b: 20.1758 ± 0.0002 Å
• c: 22.7451 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.29 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes