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Information card for entry 2019238
Preview
| Coordinates | 2019238.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 9,10-Dihydrocarbamazepine mesylate |
|---|---|
| Chemical name | [(9,10-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium methanesulfonate |
| Formula | C16 H18 N2 O4 S |
| Calculated formula | C16 H18 N2 O4 S |
| SMILES | OC(=[N+]1c2ccccc2CCc2ccccc12)N.S(=O)(=O)([O-])C |
| Title of publication | Methanesulfonic acid salt forms of carbamazepine and 10,11-dihydrocarbamazepine |
| Authors of publication | Eberlin, Alex R.; Eddleston, Mark D.; Frampton, Christopher S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1260 - 1266 |
| a | 5.4477 ± 0.0002 Å |
| b | 15.734 ± 0.0007 Å |
| c | 18.5034 ± 0.0008 Å |
| α | 90° |
| β | 96.647 ± 0.004° |
| γ | 90° |
| Cell volume | 1575.34 ± 0.11 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019238.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019238.cif |
| 91167 | 2013-12-09 | cif/ Adding structures of 2019237, 2019238, 2019239, 2019240 via cif-deposit CGI script. |
2019238.cif |
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Users of the data should acknowledge the original authors of the
structural data.