Information card for entry 7054084

Structure parameters

• Formula: C9 H17 Cl F N O
• Calculated formula: C9 H17 Cl F N O
• SMILES: [Cl-].F/C(=C1\[C@H](CO)CCC1)[C@@H]([NH3+])C
• Title of publication: Straightforward asymmetric synthesis of Ala-Ψ[CFCH]-Pro, a proline-containing pseudodipeptide bearing a fluoroolefin as a peptide bond mimic
• Authors of publication: Dutheuil, Guillaume; Pierry, Camille; Villiers, Emilie; Couve-Bonnaire, Samuel; Pannecoucke, Xavier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1320
• a: 6.8983 ± 0.0006 Å
• b: 12.0634 ± 0.001 Å
• c: 12.5086 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1040.93 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0272
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No