Information card for entry 2021555

Structure parameters

• Chemical name: Diphenyl (3,4-difluorophenyl)phosphoramidate
• Formula: C18 H14 F2 N O3 P
• Calculated formula: C18 H14 F2 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1cc(F)c(F)cc1
• Title of publication: Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative
• Authors of publication: Hasija, Avantika; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 451 - 461
• a: 10.2037 ± 0.0003 Å
• b: 9.1372 ± 0.0003 Å
• c: 17.9981 ± 0.0005 Å
• α: 90°
• β: 92.26 ± 0.001°
• γ: 90°
• Cell volume: 1676.72 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes