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Information card for entry 2021724
Preview
| Coordinates | 2021724.cif |
|---|---|
| Structure factors | 2021724.hkl |
| Original IUCr paper | HTML |
| Common name | Lesinurad‒urea (1/1) |
|---|---|
| Chemical name | 2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid‒urea (1/1) |
| Formula | C18 H18 Br N5 O3 S |
| Calculated formula | C18 H18 Br N5 O3 S |
| SMILES | c1(nnc(n1c1ccc(c2c1cccc2)C1CC1)SCC(=O)O)Br.C(=O)(N)N |
| 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 | 10.9993 ± 0.0005 Å |
| b | 15.229 ± 0.0005 Å |
| c | 24.0797 ± 0.001 Å |
| α | 90° |
| β | 103.193 ± 0.004° |
| γ | 90° |
| Cell volume | 3927.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1135 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0493 |
| Diffraction radiation probe | x-ray |
| 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. |
2021724.cif 2021724.hkl |
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Users of the data should acknowledge the original authors of the
structural data.