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Information card for entry 2238885
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| Coordinates | 2238885.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Isovaline monohydrate |
|---|---|
| Chemical name | 2-Azaniumyl-2-methylbutanoate monohydrate |
| Formula | C5 H13 N O3 |
| Calculated formula | C5 H13 N O3 |
| SMILES | [O-]C(=O)[C@@]([NH3+])(C)CC.O |
| Title of publication | Isovaline monohydrate |
| Authors of publication | Butcher, Ray J.; Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1829 - o1830 |
| a | 5.9089 ± 0.0005 Å |
| b | 10.4444 ± 0.001 Å |
| c | 11.9274 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 736.1 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238885.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238885.cif |
| 92231 | 2014-01-12 | cif/ Adding structures of 2238885 via cif-deposit CGI script. |
2238885.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.