Information card for entry 2021720

Structure parameters

• 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 ų
• 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