Information card for entry 7214657

Structure parameters

• Formula: C18 H16 Cl N2 O2.5 S
• Calculated formula: C18 H16 Cl N2 O2.4975 S
• Title of publication: Polymorphs and hydrates of Etoricoxib, a selective COX-2 inhibitor
• Authors of publication: Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5785
• a: 20.9182 ± 0.0015 Å
• b: 12.4873 ± 0.0008 Å
• c: 12.8222 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3349.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No