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Information card for entry 2300677
Preview
| Coordinates | 2300677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-Alanyl-glycyl-L-alanine |
|---|---|
| Formula | C8 H17 N3 O5 |
| Calculated formula | C8 H17 N3 O5 |
| SMILES | O=C([C@H](C)[NH3+])NCC(=O)N[C@H](C(=O)[O-])C.O |
| Title of publication | The advanced treatment of hydrogen bonding in quantum crystallography |
| Authors of publication | Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2021 |
| Journal volume | 54 |
| Journal issue | 3 |
| a | 10.224 ± 0.006 Å |
| b | 4.804 ± 0.003 Å |
| c | 11.987 ± 0.007 Å |
| α | 90° |
| β | 101.419 ± 0.013° |
| γ | 90° |
| Cell volume | 577.1 ± 0.6 Å3 |
| Cell temperature | 92 ± 2 K |
| Ambient diffraction temperature | 92 ± 2 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for all reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0243 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections | 2.4093 |
| Goodness-of-fit parameter for significantly intense reflections | 2.4093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.6214 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300677.cif |
| 264618 | 2021-04-28 | cif/ hkl/ Adding structures of 2300677 via cif-deposit CGI script. |
2300677.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.