Information card for entry 7158499

Structure parameters

• Chemical name: (Z)-4-fluoro-2-isobutyl-5-phtalimidopent-3-en-1-oic acid
• Formula: C17 H18 F N O4
• Calculated formula: C17 H18 F N O4
• SMILES: F/C(=C\C(CC(C)C)C(=O)O)CN1C(=O)c2ccccc2C1=O
• Title of publication: Convergent access to mono-fluoroalkene-based peptidomimetics.
• Authors of publication: Larnaud, Florent; Calata, Charlène; Prunier, Anaïs; Le Guen, Clothilde; Legay, Rémi; Pfund, Emmanuel; Lequeux, Thierry
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 1205 - 1218
• a: 31.87 ± 0.03 Å
• b: 5.876 ± 0.008 Å
• c: 8.328 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No