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Information card for entry 1551708
Preview
| Coordinates | 1551708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Trimetazidine monohydrochloride |
|---|---|
| Chemical name | 1-(2,3,4-trimethoxybenzyl)piperazine monohydrochloride |
| Formula | C14 H23 Cl N2 O3 |
| Calculated formula | C14 H23 Cl N2 O3 |
| SMILES | [Cl-].O(c1c(OC)c(OC)c(CN2CC[NH2+]CC2)cc1)C |
| Title of publication | Crystal Structure of 1-(2,3,4-Trimethoxybenzyl)piperazine monohydrochloride |
| Authors of publication | STEPANOVS, Dmitrijs; MISHNEV, Anatoly |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2012 |
| Journal volume | 28 |
| Pages of publication | 5 |
| a | 21.548 ± 0.001 Å |
| b | 7.6273 ± 0.0003 Å |
| c | 9.5982 ± 0.0005 Å |
| α | 90° |
| β | 100.651 ± 0.002° |
| γ | 90° |
| Cell volume | 1550.32 ± 0.12 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 5 |
| 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 | 0.1711 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| 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. |
1551708.cif |
| 216320 | 2019-06-20 | cif/ Adding structures of 1551708 via cif-deposit CGI script. |
1551708.cif |
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Users of the data should acknowledge the original authors of the
structural data.