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Information card for entry 2021721
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| Coordinates | 2021721.cif |
|---|---|
| Structure factors | 2021721.hkl |
| Original IUCr paper | HTML |
| Common name | Lesinurad‒caffeine (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‒3,7-dihydro-1,3,7-trimethyl-1<i>H</i>-purine-2,6-dione (1/1) |
| Formula | C25 H24 Br N7 O4 S |
| Calculated formula | C25 H24 Br N7 O4 S |
| 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 | 15.1245 ± 0.0008 Å |
| b | 6.6975 ± 0.0003 Å |
| c | 25.826 ± 0.0013 Å |
| α | 90° |
| β | 101.045 ± 0.002° |
| γ | 90° |
| Cell volume | 2567.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2021721.cif 2021721.hkl |
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Users of the data should acknowledge the original authors of the
structural data.