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Information card for entry 8106716
Preview
| Coordinates | 8106716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H24 N2 O4 |
|---|---|
| Calculated formula | C15 H24 N2 O4 |
| SMILES | [O-]c1c(/C=[NH+]/C(CO)(CO)CO)ccc(c1)N(CC)CC |
| Title of publication | Crystal structure of (E)-5-(diethylamino)-2-(((1,1,2-trihydroxyethyl)iminio)methyl)phenolate, C15H24N2O4 |
| Authors of publication | Yuan, Lin; Li, Zhong-Yan; Yuan, Xian-You; Zhang, Min |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 6 |
| Pages of publication | 905 - 907 |
| a | 18.528 ± 0.006 Å |
| b | 8.123 ± 0.002 Å |
| c | 20.797 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3130 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280817 (current) | 2023-02-08 | cif/ Adding structures of 8106716 via cif-deposit CGI script. |
8106716.cif |
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Users of the data should acknowledge the original authors of the
structural data.