Information card for entry 4519353

Structure parameters

• Formula: C15 H23 F N2 O5
• Calculated formula: C15 H23 F N2 O5
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H]1[C@H]2C[C@]2(CN1C(=O)OC(C)(C)C)F
• Title of publication: Fluorocyclopropane-Containing Proline Analogue: Synthesis and Conformation of an Item in the Peptide Chemist's Toolbox.
• Authors of publication: Pons, Amandine; Decaens, Jonathan; Najjar, Riham; Otog, Nansalmaa; Arribat, Mathieu; Jolly, Sandrine; Couve-Bonnaire, Samuel; Sebban, Muriel; Coadou, Gael; Oulyadi, Hassan; Speybrouck, David; Iwasa, Seiji; Charette, André B; Poisson, Thomas; Jubault, Philippe
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 4868 - 4878
• a: 6.5137 ± 0.0014 Å
• b: 15.684 ± 0.003 Å
• c: 17.611 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1659
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No