Information card for entry 7245966

Structure parameters

• Formula: C8 H12 N4 O5
• Calculated formula: C8 H12 N4 O5
• SMILES: OC(=O)CCCNc1[nH+]cccn1.N(=O)(=O)[O-]
• Title of publication: Synthesis, structural characterization and DFT study of N-(pyrimidyl)-ω-amino acids/peptide: β-alanine, γ-aminobutyric acid, 5-aminovaleric acid, 6-aminohexanoic acid and glycylglycine
• Authors of publication: García-Raso, Angel; Terrón, Angel; Fiol, Juan J.; López-Zafra, Adela; Picó, Gemma; Vázquez-López, Ezequiel M.; Barceló-Oliver, Miquel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 233 - 244
• a: 9.828 ± 0.001 Å
• b: 14.0136 ± 0.0014 Å
• c: 15.9826 ± 0.0016 Å
• α: 101.543 ± 0.003°
• β: 96.517 ± 0.003°
• γ: 94.398 ± 0.002°
• Cell volume: 2131.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No