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Information card for entry 4516482
Preview
| Coordinates | 4516482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cyclo(L-Tyrosine-D-Alanine) hydrate |
|---|---|
| Formula | C12 H16 N2 O4 |
| Calculated formula | C12 H16 N2 O4 |
| SMILES | Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H](NC1=O)C.O |
| Title of publication | Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis, Properties, and Structural Studies |
| Authors of publication | Jeziorna, Agata; Stopczyk, Karolina; Skorupska, Ewa; Luberda-Durnas, Katarzyna; Oszajca, Marcin; Lasocha, Wiesław; Górecki, Marcin; Frelek, Jadwiga; Potrzebowski, Marek J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 5138 |
| a | 11.6892 ± 0.0013 Å |
| b | 6.1603 ± 0.0007 Å |
| c | 8.8732 ± 0.0012 Å |
| α | 90° |
| β | 106.419 ± 0.006° |
| γ | 90° |
| Cell volume | 612.89 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections | 11.55 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516482.cif |
| 231335 | 2019-11-22 | cif/ Adding structures of 4516480, 4516481, 4516482, 4516483 via cif-deposit CGI script. |
4516482.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.