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Information card for entry 7245966
Preview
Coordinates | 7245966.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H12 N4 O5 |
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Calculated formula | C8 H12 N4 O5 |
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 Å3 |
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 |
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