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Information card for entry 2311687
Preview
| Coordinates | 2311687.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | L-valinium maleate |
|---|---|
| Formula | C9 H15 N O6 |
| Calculated formula | C9 H15 N O6 |
| SMILES | OC(=O)[C@H](C(C)C)[NH3+].[O-]C(=O)/C=C\C(=O)O |
| Title of publication | Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate. |
| Authors of publication | Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | Pt 1 |
| Pages of publication | 160 - 163 |
| a | 5.7793 ± 0.0008 Å |
| b | 7.5974 ± 0.0011 Å |
| c | 12.9136 ± 0.0017 Å |
| α | 90° |
| β | 93.13 ± 0.01° |
| γ | 90° |
| Cell volume | 566.16 ± 0.14 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1017 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.769 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311687.cif |
| 246083 | 2019-12-26 | cif/ Adding structures of 2311686, 2311687, 2311688 via cif-deposit CGI script. |
2311687.cif |
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Users of the data should acknowledge the original authors of the
structural data.