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Information card for entry 1506790
Preview
| Coordinates | 1506790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | carbamazepine dihydrate |
|---|---|
| Chemical name | 5H-dibenz(b,f)azepine-5-carboxamide, dihydrate |
| Formula | C15 H16 N2 O3 |
| Calculated formula | C15 H16 N2 O3 |
| SMILES | O=C(N1c2ccccc2C=Cc2ccccc12)N.O.O |
| Title of publication | Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates |
| Authors of publication | Harris, Robin K.; Ghi, Phuong Y.; Puschmann, Horst; Apperley, David C.; Griesser, Ulrich J.; Hammond, Robert B.; Ma, Caiyun; Roberts, Kevin J.; Pearce, Greg J.; Yates, Jonathan R.; Pickard, Chris J. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2005 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 902 |
| a | 10.066 ± 0.002 Å |
| b | 28.719 ± 0.005 Å |
| c | 4.831 ± 0.001 Å |
| α | 90° |
| β | 103.45 ± 0.01° |
| γ | 90° |
| Cell volume | 1358.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1926 |
| Weighted residual factors for all reflections included in the refinement | 0.214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.85 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506790.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506790.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506790.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
1506790.cif |
| 50935 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506790 via cif-deposit CGI script. |
1506790.cif |
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Users of the data should acknowledge the original authors of the
structural data.