Information card for entry 7245970

Structure parameters

• Formula: C8 H10 N4 O3
• Calculated formula: C8 H10 N4 O3
• SMILES: OC(=O)CNC(=O)CNc1ncccn1
• 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: 4.6981 ± 0.0002 Å
• b: 14.0421 ± 0.0006 Å
• c: 14.3987 ± 0.0008 Å
• α: 90°
• β: 99.168 ± 0.002°
• γ: 90°
• Cell volume: 937.76 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0525
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No