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Information card for entry 8000292
Preview
| Coordinates | 8000292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Gly-Ala_HAR-ELMO_12K |
|---|---|
| Chemical name | Glycil-L-Alanine |
| Formula | C5 H10 N2 O3 |
| Calculated formula | C5 H10 N2 O3 |
| SMILES | [NH3+]CC(=O)N[C@@H](C)C(=O)[O-] |
| Title of publication | Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy. |
| Authors of publication | Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2019 |
| Pages of publication | 6973 - 6982 |
| a | 7.4583 ± 0.0004 Å |
| b | 9.4892 ± 0.0007 Å |
| c | 9.7301 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 688.63 ± 0.08 Å3 |
| Cell temperature | 12 ± 2 K |
| Ambient diffraction temperature | 12 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0167 |
| Residual factor for significantly intense reflections | 0.0167 |
| Weighted residual factors for all reflections | 0.0162 |
| Weighted residual factors for significantly intense reflections | 0.0162 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 1.3447 |
| Goodness-of-fit parameter for significantly intense reflections | 1.3447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.5259 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000292.cif |
| 220564 | 2019-10-31 | cif/ Adding structures of 8000290, 8000291, 8000292 via cif-deposit CGI script. |
8000292.cif |
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Users of the data should acknowledge the original authors of the
structural data.