Information card for entry 2312542

Structure parameters

• Common name: Etoricoxib–4-fluorobenzoic acid (1/1)
• Chemical name: 5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–\ 4-fluorobenzoic acid
• Formula: C25 H20 Cl F N2 O4 S
• Calculated formula: C25 H20 Cl F N2 O4 S
• Title of publication: Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.
• Authors of publication: Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 10.536 ± 0.002 Å
• b: 19.246 ± 0.004 Å
• c: 23.343 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4733.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.159
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes