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Information card for entry 2241252
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| Coordinates | 2241252.cif |
|---|---|
| Structure factors | 2241252.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | morpholinium phenoxyacetate |
|---|---|
| Chemical name | Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium phenoxyacetate |
| Formula | C12 H17 N O4 |
| Calculated formula | C12 H17 N O4 |
| SMILES | O(c1ccccc1)CC(=O)[O-].O1CC[NH2+]CC1 |
| Title of publication | Crystal structures and hydrogen bonding in the morpholinium salts of four phenoxyacetic acid analogues |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1392 - 1396 |
| a | 5.7079 ± 0.0005 Å |
| b | 9.7735 ± 0.0009 Å |
| c | 11.3586 ± 0.001 Å |
| α | 78.277 ± 0.007° |
| β | 86.171 ± 0.007° |
| γ | 77.512 ± 0.007° |
| Cell volume | 605.58 ± 0.1 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241252.cif 2241252.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241252.cif 2241252.hkl |
| 169845 | 2015-10-29 | cif/ hkl/ Adding structures of 2241252, 2241253, 2241254, 2241255 via cif-deposit CGI script. |
2241252.cif 2241252.hkl |
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Users of the data should acknowledge the original authors of the
structural data.