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Information card for entry 2021720
Preview
| Coordinates | 2021720.cif |
|---|---|
| Structure factors | 2021720.hkl |
| Original IUCr paper | HTML |
| Common name | Lesinurad ethanol monosolvate |
|---|---|
| Chemical name | 2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid ethanol monosolvate |
| Formula | C19 H20 Br N3 O3 S |
| Calculated formula | C19 H20 Br N3 O3 S |
| SMILES | C(C)O.c1(n(c2c3ccccc3c(cc2)C2CC2)c(nn1)Br)SCC(=O)O |
| 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 | 13.292 ± 0.006 Å |
| b | 7.366 ± 0.003 Å |
| c | 20.193 ± 0.009 Å |
| α | 90° |
| β | 92.857 ± 0.006° |
| γ | 90° |
| Cell volume | 1974.6 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1095 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| 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. |
2021720.cif 2021720.hkl |
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Users of the data should acknowledge the original authors of the
structural data.