Information card for entry 7224394

Structure parameters

• Common name: etoricoxib-suberic acid cocrystal
• Chemical name: 5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-octanedioic acid
• Formula: C26 H29 Cl N2 O6 S
• Calculated formula: C26 H29 Cl N2 O6 S
• SMILES: S(=O)(=O)(c1ccc(c2c(ncc(Cl)c2)c2cnc(cc2)C)cc1)C.OC(=O)CCCCCCC(=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: 9.0238 ± 0.0003 Å
• b: 10.1284 ± 0.0005 Å
• c: 14.8544 ± 0.0009 Å
• α: 82.766 ± 0.005°
• β: 77.64 ± 0.004°
• γ: 85.386 ± 0.004°
• Cell volume: 1313.61 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No