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Information card for entry 2240433
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| Coordinates | 2240433.cif |
|---|---|
| Structure factors | 2240433.hkl |
| Original IUCr paper | HTML |
| Common name | 3-((Bis(2-hydroxyethyl)amino)methyl)-2-hydroxy-5-methylsalicylaldoxime |
|---|---|
| Chemical name | 2-Hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate |
| Formula | C16 H28 N2 O7 |
| Calculated formula | C16 H28 N2 O7 |
| SMILES | Oc1c(cc(cc1/C(=N/O)C)C)C[NH+](CCO)CCO.O=C([O-])C.O |
| Title of publication | Crystal structure of 2-hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate |
| Authors of publication | Nichol, Gary S.; Frost, Jamie M.; Sanz, Sergio; Brechin, Euan K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o186 - o187 |
| a | 14.4338 ± 0.0005 Å |
| b | 10.4786 ± 0.0003 Å |
| c | 12.4045 ± 0.0004 Å |
| α | 90° |
| β | 101.593 ± 0.003° |
| γ | 90° |
| Cell volume | 1837.86 ± 0.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240433.cif 2240433.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240433.cif 2240433.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240433.cif 2240433.hkl |
| 132033 | 2015-02-19 | cif/ hkl/ Adding structures of 2240433 via cif-deposit CGI script. |
2240433.cif 2240433.hkl |
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Users of the data should acknowledge the original authors of the
structural data.