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Information card for entry 2108513
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| Coordinates | 2108513.cif |
|---|---|
| Structure factors | 2108513.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Polymorph of Agometaline-hydroquinone (1:1) cocrystal |
|---|---|
| Formula | C21 H23 N O4 |
| Calculated formula | C21 H23 N O4 |
| SMILES | Oc1ccc(O)cc1.O=C(NCCc1c2cc(OC)ccc2ccc1)C |
| Title of publication | Agomelatine‒hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship |
| Authors of publication | Lee, Min-Jeong; Aitipamula, Srinivasulu; Choi, Guang J.; Chow, Pui Shan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 7.333 ± 0.0001 Å |
| b | 29.3095 ± 0.0004 Å |
| c | 8.8046 ± 0.0001 Å |
| α | 90° |
| β | 94.748 ± 0.001° |
| γ | 90° |
| Cell volume | 1885.85 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223447 (current) | 2019-11-07 | cif/ hkl/ Adding structures of 2108512, 2108513 via cif-deposit CGI script. |
2108513.cif 2108513.hkl |
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Users of the data should acknowledge the original authors of the
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