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Information card for entry 1551781
Preview
| Coordinates | 1551781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H17 Cl2 N O3 |
|---|---|
| Calculated formula | C12 H17 Cl2 N O3 |
| SMILES | Clc1ccc(OCC(=O)OCC[NH+](C)C)cc1.[Cl-] |
| Title of publication | Crystal Structure of Meclofenoxate Hydrochloride |
| Authors of publication | KAWAMURA, Tomoko; HIRAYAMA, Noriaki |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 23 |
| a | 7.1485 ± 0.0008 Å |
| b | 13.919 ± 0.002 Å |
| c | 15.156 ± 0.002 Å |
| α | 100.28 ± 0.007° |
| β | 101.783 ± 0.007° |
| γ | 96.176 ± 0.007° |
| Cell volume | 1436.2 ± 0.3 Å3 |
| Cell temperature | 293.1 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 significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
| Diffraction radiation wavelength | 1.5419 Å |
| Diffraction radiation type | CuKα |
| 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. |
1551781.cif |
| 216393 | 2019-06-20 | cif/ Adding structures of 1551781 via cif-deposit CGI script. |
1551781.cif |
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Users of the data should acknowledge the original authors of the
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