Information card for entry 2021721

Structure parameters

• 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 ų
• 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