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Information card for entry 2241253
Preview
| Coordinates | 2241253.cif |
|---|---|
| Structure factors | 2241253.hkl |
| Original IUCr paper | HTML |
| Common name | morpholinium (4-fluorophenoxy)acetate |
|---|---|
| Chemical name | Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium (4-fluorophenoxy)acetate |
| Formula | C12 H16 F N O4 |
| Calculated formula | C12 H16 F N O4 |
| SMILES | Fc1ccc(OCC(=O)[O-])cc1.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 | 5.7997 ± 0.0005 Å |
| b | 10.2605 ± 0.001 Å |
| c | 10.4836 ± 0.0011 Å |
| α | 88.388 ± 0.008° |
| β | 82.792 ± 0.008° |
| γ | 80.325 ± 0.008° |
| Cell volume | 610.11 ± 0.1 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241253.cif 2241253.hkl |
| 169845 | 2015-10-29 | cif/ hkl/ Adding structures of 2241252, 2241253, 2241254, 2241255 via cif-deposit CGI script. |
2241253.cif 2241253.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.