Information card for entry 7155408

Structure parameters

• Formula: C10 H17 Cl F6 N2 O6
• Calculated formula: C10 H17 Cl F6 N2 O6
• SMILES: [Cl-].[NH3+][C@@H](CCOC(F)(F)F)C(=O)[O-].[NH3+][C@@H](CCOC(F)(F)F)C(=O)O
• Title of publication: Synthesis and physical chemical properties of 2-amino-4-(trifluoromethoxy)butanoic acid - a CF3O-containing analogue of natural lipophilic amino acids.
• Authors of publication: Kondratov, Ivan S.; Logvinenko, Ivan G.; Tolmachova, Nataliya A.; Morev, Roman N.; Kliachyna, Maria A.; Clausen, Florian; Daniliuc, Constantin G.; Haufe, Günter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 672 - 679
• a: 11.0208 ± 0.0008 Å
• b: 5.0952 ± 0.0004 Å
• c: 14.7276 ± 0.0011 Å
• α: 90°
• β: 103.403 ± 0.006°
• γ: 90°
• Cell volume: 804.48 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No