Information card for entry 7224393

Structure parameters

• Common name: etoricoxib-gluraric acid cocrystal
• Chemical name: 5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine-pentanedioic acid
• Formula: C23 H23 Cl N2 O6 S
• Calculated formula: C23 H23 Cl N2 O6 S
• SMILES: S(=O)(=O)(c1ccc(cc1)c1c(ncc(Cl)c1)c1ccc(nc1)C)C.C(=O)(O)CCCC(=O)O
• Title of publication: Can we exchange water in a hydrate structure: a case study of etoricoxib
• Authors of publication: Mittapalli, Sudhir; Bolla, Geetha; Perumalla, Sravankumar; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 2825
• a: 11.8317 ± 0.0015 Å
• b: 12.7266 ± 0.0016 Å
• c: 15.772 ± 0.002 Å
• α: 90°
• β: 90.203 ± 0.002°
• γ: 90°
• Cell volume: 2374.9 ± 0.5 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: 0.0517
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No