Information card for entry 7054083

Structure parameters

• Formula: C15 H16 F3 N3 O8 S
• Calculated formula: C15 H16 F3 N3 O8 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1[C@H](OC[C@H]1C(=O)OC)C(F)(F)F)C)c1ccccc1N(=O)=O
• Title of publication: Conformational properties of peptides incorporating a fluorinated pseudoproline residue
• Authors of publication: Chaume, Grégory; Feytens, Debby; Chassaing, Gérard; Lavielle, Solange; Brigaud, Thierry; Miclet, Emeric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1336
• a: 8.177 ± 0.001 Å
• b: 11.319 ± 0.001 Å
• c: 20.788 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1924 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No