Information card for entry 7245971

Structure parameters

• Formula: C9 H14 N4 O5
• Calculated formula: C9 H14 N4 O5
• SMILES: OC(=O)CCCCNc1[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: 9.3661 ± 0.0003 Å
• b: 36.0462 ± 0.0012 Å
• c: 7.5101 ± 0.0003 Å
• α: 90°
• β: 109.84 ± 0.001°
• γ: 90°
• Cell volume: 2385.01 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0445
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No