Information card for entry 7214655

Structure parameters

• Formula: C18 H15 Cl N2 O2 S
• Calculated formula: C18 H15 Cl N2 O2 S
• SMILES: c1(ccc(cc1)c1cc(cnc1c1ccc(C)nc1)Cl)S(=O)(=O)C
• 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: 29.95 ± 0.012 Å
• b: 4.995 ± 0.002 Å
• c: 22.828 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.2089
• 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