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Information card for entry 2021719
Preview
| Coordinates | 2021719.cif |
|---|---|
| Structure factors | 2021719.hkl |
| Original IUCr paper | HTML |
| Common name | Lesinurad methanol monosolvate |
|---|---|
| Chemical name | 2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid methanol monosolvate |
| Formula | C18 H18 Br N3 O3 S |
| Calculated formula | C18 H18 Br N3 O3 S |
| SMILES | CO.c1(ccc(c2ccccc12)C1CC1)n1c(nnc1SCC(=O)O)Br |
| Title of publication | Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study |
| Authors of publication | Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 9.0092 ± 0.001 Å |
| b | 9.2165 ± 0.001 Å |
| c | 11.6947 ± 0.0013 Å |
| α | 80.899 ± 0.006° |
| β | 79.931 ± 0.006° |
| γ | 88.024 ± 0.006° |
| Cell volume | 944.03 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216919 (current) | 2019-07-10 | cif/ hkl/ Adding structures of 2021718, 2021719, 2021720, 2021721, 2021722, 2021723, 2021724 via cif-deposit CGI script. |
2021719.cif 2021719.hkl |
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Users of the data should acknowledge the original authors of the
structural data.