Information card for entry 7249053

Structure parameters

• Common name: Febuxostat
• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• Title of publication: Crystal structure of febuxostat marketed polymorph determined by electron diffraction and reinforced by X-ray crystallography
• Authors of publication: Ungur, Doriana T.; Lanza, Arianna; Stam, Danny; Guguta, Carmen; Iordache, Coca; Fruth, Victor; Santiso-Quinones, Gustavo; Pop, Mihaela M.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 32
• Pages of publication: 4295 - 4304
• a: 8.9872 ± 0.0006 Å
• b: 13.7547 ± 0.0009 Å
• c: 26.5649 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3283.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No