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Information card for entry 1568791
Preview
| Coordinates | 1568791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O3 |
|---|---|
| Calculated formula | C9 H9 N O3 |
| SMILES | N(c1c(C(=O)O)cccc1)C(=O)C |
| Title of publication | Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals. |
| Authors of publication | Surov, Artem O.; Ramazanova, Anna G.; Voronin, Alexander P.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L. |
| Journal of publication | Pharmaceutics |
| Year of publication | 2023 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 836 |
| a | 14.3522 ± 0.0012 Å |
| b | 18.7197 ± 0.0016 Å |
| c | 7.4273 ± 0.0006 Å |
| α | 90° |
| β | 92.155 ± 0.003° |
| γ | 90° |
| Cell volume | 1994.1 ± 0.3 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282370 (current) | 2023-04-05 | cif/ Adding structures of 1568791 via cif-deposit CGI script. |
1568791.cif |
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