Information card for entry 2312543

Structure parameters

• Common name: Etoricoxib–4-nitrobenzoic acid (1/1)
• Chemical name: 5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–4-nitrobenzoic acid (1/1)
• Formula: C25 H20 Cl N3 O6 S
• Calculated formula: C25 H20 Cl N3 O6 S
• SMILES: S(=O)(=O)(c1ccc(c2c(ncc(Cl)c2)c2ccc(nc2)C)cc1)C.OC(=O)c1ccc(N(=O)=O)cc1
• 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: 7.489 ± 0.0015 Å
• b: 8.302 ± 0.0017 Å
• c: 21.384 ± 0.004 Å
• α: 93.03 ± 0.03°
• β: 91.61 ± 0.03°
• γ: 111.17 ± 0.03°
• Cell volume: 1236.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes