Information card for entry 7154336

Structure parameters

• Common name: 4-cis-trifluoromethylproline N-acetyl methyl ester
• Chemical name: methyl (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate
• Formula: C9 H12 F3 N O3
• Calculated formula: C9 H12 F3 N O3
• SMILES: FC(F)(F)[C@@H]1C[C@@H](N(C1)C(=O)C)C(=O)OC.FC(F)(F)[C@H]1C[C@H](N(C1)C(=O)C)C(=O)OC
• Title of publication: γ-(S)-Trifluoromethyl proline: evaluation as a structural substitute of proline for solid state (19)F-NMR peptide studies.
• Authors of publication: Kubyshkin, Vladimir; Afonin, Sergii; Kara, Sezgin; Budisa, Nediljko; Mykhailiuk, Pavel K.; Ulrich, Anne S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3171 - 3181
• a: 20.0272 ± 0.0004 Å
• b: 10.57393 ± 0.00019 Å
• c: 10.07746 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2134.07 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No