Information card for entry 7158935

Structure parameters

• Chemical name: 'ethyl 2-(4-(((tert-butoxycarbonyl)amino)methyl) -5-fluoro-1H-1,2,3-triazol-1-yl)acetate '
• Formula: C12 H19 F N4 O4
• Calculated formula: C12 H19 F N4 O4
• SMILES: Fc1n(nnc1CNC(=O)OC(C)(C)C)CC(=O)OCC
• Title of publication: 5-Fluoro-1,2,3-triazole motif in peptides and its electronic properties
• Authors of publication: Crousse, Benoit; Ghermani, Nour Eddine; Ongeri, Sandrine; Gillet, Jean-Michel; Retailleau, Pascal; laxio-arenas, Jose
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.8041 ± 0.0001 Å
• b: 27.2425 ± 0.0004 Å
• c: 9.8185 ± 0.0002 Å
• α: 90°
• β: 106.473 ± 0.002°
• γ: 90°
• Cell volume: 1488.76 ± 0.05 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 3.237
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No