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Information card for entry 1559796
Preview
| Coordinates | 1559796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Glycil-L-Alanine |
|---|---|
| Chemical name | Glycil-L-Alanine |
| Formula | C5 H10 N2 O3 |
| Calculated formula | C5 H10 N2 O3 |
| SMILES | [O-]C(=O)[C@H](NC(=O)C[NH3+])C |
| Title of publication | Accurate crystal structures and chemical properties from NoSpherA2. |
| Authors of publication | Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1675 - 1692 |
| 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 | 0.0158 |
| Residual factor for significantly intense reflections | 0.0158 |
| Weighted residual factors for significantly intense reflections | 0.0308 |
| Weighted residual factors for all reflections included in the refinement | 0.0308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2843 |
| Diffraction radiation wavelength | 0.5259 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559796.cif |
| 267059 | 2021-07-05 | cif/ Updating files of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 Original log message: Adding full bibliography for 1559792--1559798.cif. |
1559796.cif |
| 262527 | 2021-03-05 | cif/ Updating files of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 Original log message: Adding full bibliography for 1559792--1559798.cif. |
1559796.cif |
| 259915 | 2020-12-16 | cif/ Adding structures of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 via cif-deposit CGI script. |
1559796.cif |
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Users of the data should acknowledge the original authors of the
structural data.