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Information card for entry 2019268
Preview
| Coordinates | 2019268.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Gaboxadol hydrochloride |
|---|---|
| Chemical name | 3-Hydroxy-4,5,6,7-tetrahydro-1,2-oxazolo[5,4-<i>c</i>]pyridin-6-ium chloride |
| Formula | C6 H9 Cl N2 O2 |
| Calculated formula | C6 H9 Cl N2 O2 |
| SMILES | [Cl-].Oc1noc2c1CC[NH2+]C2 |
| Title of publication | Enantiotropically related polymorphs of gaboxadol hydrochloride |
| Authors of publication | Lopez de Diego, Heidi; Koradia, Vishal; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1234 - 1237 |
| a | 13.1489 ± 0.0005 Å |
| b | 6.578 ± 0.0002 Å |
| c | 17.0721 ± 0.0009 Å |
| α | 90° |
| β | 90.42 ± 0.001° |
| γ | 90° |
| Cell volume | 1476.59 ± 0.11 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019268.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019268.cif |
| 91268 | 2013-12-10 | cif/ Adding structures of 2019268 via cif-deposit CGI script. |
2019268.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.