Information card for entry 7224391

Structure parameters

• Common name: etoricoxib-adipic acid cocrystal
• Chemical name: 5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine-hexane-1,6-dicarboxylic acid
• Formula: C21 H20 Cl N2 O4 S
• Calculated formula: C21 H20 Cl N2 O4 S
• 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: 16.6417 ± 0.0018 Å
• b: 5.4913 ± 0.0006 Å
• c: 23.838 ± 0.003 Å
• α: 90°
• β: 98.603 ± 0.002°
• γ: 90°
• Cell volume: 2153.9 ± 0.4 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: 0.0632
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No