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Information card for entry 1557521
Preview
| Coordinates | 1557521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-Valine |
|---|---|
| Formula | C5 H11 N O2 |
| Calculated formula | C5 H11 N O2 |
| SMILES | [O-]C(=O)[C@@H]([NH3+])C(C)C |
| Title of publication | Crystal Structures of Hydrophobic Amino Acids. I. Redeterminations of L-Methionine and L-Valine at 120 K |
| Authors of publication | Dalhus, Bjorn; Gorbitz, Carl Henrik |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 544 - 548 |
| a | 9.682 ± 0.002 Å |
| b | 5.247 ± 0.001 Å |
| c | 11.93 ± 0.002 Å |
| α | 90° |
| β | 90.57 ± 0.01° |
| γ | 90° |
| Cell volume | 606 ± 0.2 Å3 |
| Ambient diffraction temperature | 120 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 significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.17 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
1557521.cif |
| 249123 | 2020-03-06 | cif/ Adding structures of 1557521 via cif-deposit CGI script. |
1557521.cif |
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Users of the data should acknowledge the original authors of the
structural data.