Information card for entry 7155542

Structure parameters

• Chemical name: (±)-(1R,2S)-Diethyl 3,3,3-trifluoro-1,2-dihydroxypropylphosphonate
• Formula: C7 H14 F3 O5 P
• Calculated formula: C7 H14 F3 O5 P
• Title of publication: Towards the biodegradation pathway of fosfomycin.
• Authors of publication: Pallitsch, K.; Schweifer, A.; Roller, A.; Hammerschmidt, F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3276 - 3285
• a: 10.0601 ± 0.0008 Å
• b: 15.2849 ± 0.0012 Å
• c: 15.3621 ± 0.0011 Å
• α: 90°
• β: 90.477 ± 0.003°
• γ: 90°
• Cell volume: 2362.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No