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Information card for entry 7228538
Preview
| Coordinates | 7228538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H19 N3 O4 |
|---|---|
| Calculated formula | C22 H19 N3 O4 |
| SMILES | Nc1cc(O)c(C(=O)O)cc1.NC(=O)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 | 27.427 ± 0.005 Å |
| b | 7.6402 ± 0.0015 Å |
| c | 21.038 ± 0.004 Å |
| α | 90° |
| β | 119.263 ± 0.002° |
| γ | 90° |
| Cell volume | 3845.9 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198127 (current) | 2017-06-24 | cif/ Adding structures of 7228537, 7228538, 7228539 via cif-deposit CGI script. |
7228538.cif |
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Users of the data should acknowledge the original authors of the
structural data.