Information card for entry 7061023

Structure parameters

• Formula: C14 H14 Cl N3 O2
• Calculated formula: C14 H14 Cl 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: 10.9144 ± 0.0005 Å
• b: 8.5835 ± 0.0004 Å
• c: 15.515 ± 0.0006 Å
• α: 90°
• β: 101.152 ± 0.002°
• γ: 90°
• Cell volume: 1426.06 ± 0.11 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0524
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No