Information card for entry 2021718

Structure parameters

• Common name: Lesinurad
• Chemical name: 2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid
• Formula: C17 H14 Br N3 O2 S
• Calculated formula: C17 H14 Br N3 O2 S
• SMILES: Brc1n(c2c3c(c(cc2)C2CC2)cccc3)c(SCC(=O)O)nn1
• 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: 22.1247 ± 0.0017 Å
• b: 8.7081 ± 0.0008 Å
• c: 18.2738 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3520.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 1.9246
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No