Information card for entry 7224395

Structure parameters

• Common name: etoricoxib-suberic acid cocrystal hydrate
• Chemical name: 5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-octanedioic acid trihydrate
• Formula: C40 H41 Cl2 N4 O9 S2
• Calculated formula: C40 H41 Cl2 N4 O9 S2
• 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: 12.2796 ± 0.0015 Å
• b: 12.4817 ± 0.001 Å
• c: 14.8713 ± 0.0018 Å
• α: 95.187 ± 0.008°
• β: 113.754 ± 0.012°
• γ: 91.242 ± 0.008°
• Cell volume: 2073.5 ± 0.4 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: 0.1562
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No