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Information card for entry 1551585
Preview
| Coordinates | 1551585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H32 N2 O2 |
|---|---|
| Calculated formula | C22 H32 N2 O2 |
| SMILES | c1(c(cc(cc1C)C)CN(C)CCN(Cc1c(c(cc(c1)C)C)O)C)O |
| Title of publication | Synthesis and Crystal Structure of <i>N,N</i>′-Bis(2-hydroxy-3,5-dimethylbenzyl)-<i>N,N</i>′-dimethyl-1,2-ethanediamine |
| Authors of publication | MIKURIYA, Masahiro; MATSUSHIMA, Iyo; HANAMOTO, Yukiko; YOSHIOKA, Daisuke |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 1 |
| a | 17.319 ± 0.003 Å |
| b | 9.7041 ± 0.0017 Å |
| c | 13.352 ± 0.002 Å |
| α | 90° |
| β | 114.032 ± 0.003° |
| γ | 90° |
| Cell volume | 2049.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551585.cif |
| 216195 | 2019-06-20 | cif/ Adding structures of 1551585 via cif-deposit CGI script. |
1551585.cif |
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Users of the data should acknowledge the original authors of the
structural data.