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Information card for entry 7245966
Preview
| Coordinates | 7245966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 N4 O5 |
|---|---|
| Calculated formula | C8 H12 N4 O5 |
| SMILES | OC(=O)CCCNc1[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 | 9.828 ± 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281439 (current) | 2023-03-04 | cif/ Updating files of 7245964, 7245965, 7245966, 7245967, 7245968, 7245969, 7245970, 7245971 Original log message: Adding full bibliography for 7245964--7245971.cif. |
7245966.cif |
| 279746 | 2022-12-07 | cif/ Adding structures of 7245964, 7245965, 7245966, 7245967, 7245968, 7245969, 7245970, 7245971 via cif-deposit CGI script. |
7245966.cif |
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Users of the data should acknowledge the original authors of the
structural data.