Information card for entry 7061024

Structure parameters

• Formula: C13 H19 N3 O2
• Calculated formula: C13 H19 N3 O2
• Title of publication: Modified-amino acid/peptide pyrimidine analogs: synthesis, structural characterization and DFT studies of N-(pyrimidyl)gabapentine and N-(pyrimidyl)baclofen
• Authors of publication: García-Raso, Angel; Terrón, Angel; Fiol, Juan J.; López-Zafra, Adela; Massanet, Bárbara; Frontera, Antonio; Barceló-Oliver, Miquel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 22053 - 22061
• a: 16.6291 ± 0.0018 Å
• b: 7.1628 ± 0.0008 Å
• c: 10.9025 ± 0.0011 Å
• α: 90°
• β: 92.168 ± 0.004°
• γ: 90°
• Cell volume: 1297.7 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No