Information card for entry 7108616

Structure parameters

• Common name: Diethyl ((2R)-2-((S)-(tert-butylsulfinyl)amino)-3,3,3- trifluoropropyl)phosphonate
• Chemical name: Diethyl {(2R)-2-[(S)-(tert-butylsulfinyl)amino]- 3,3,3-trifluoropropyl}phosphonate
• Formula: C11 H23 F3 N O4 P S
• Calculated formula: C11 H23 F3 N O4 P S
• SMILES: C([C@@H](C(F)(F)F)NS(C(C)(C)C)=O)P(=O)(OCC)OCC
• Title of publication: Efficient asymmetric synthesis of trifluoromethylated beta-aminophosphonates and their incorporation into dipeptides
• Authors of publication: Kostiantyn V. Turcheniuk; Kateryna O. Poliashko; Valery P. Kukhar; Alexander B. Rozhenko; Vadim A. Soloshonok; Alexander E. Sorochinsky
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11519
• a: 10.3044 ± 0.0005 Å
• b: 10.665 ± 0.0005 Å
• c: 16.0642 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1765.4 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No