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Information card for entry 7228537
Preview
| Coordinates | 7228537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H33 N5 O6 |
|---|---|
| Calculated formula | C37 H33 N5 O6 |
| SMILES | O.Nc1cc(O)c(C(=O)O)cc1.O=C(N)N1c2c(cccc2)C=Cc2c1cccc2.O=C(N)N1c2c(cccc2)C=Cc2c1cccc2 |
| Title of publication | A Novel Drug-Drug Cocrystal of Carbamazepine with para-Aminosalicylic Acid: Screening, Crystal Structure and Comparative Study of Carbamazepine Cocrystals Formation Thermodynamics |
| Authors of publication | Drozd, Ksenia V.; Manin, Alex N.; Churakov, Andrei; Perlovich, German L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 13.6727 ± 0.0012 Å |
| b | 17.6172 ± 0.0015 Å |
| c | 14.8361 ± 0.0013 Å |
| α | 90° |
| β | 116.334 ± 0.001° |
| γ | 90° |
| Cell volume | 3202.8 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228537.cif |
| 198127 | 2017-06-24 | cif/ Adding structures of 7228537, 7228538, 7228539 via cif-deposit CGI script. |
7228537.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.