Information card for entry 7214656

Structure parameters

• Formula: C18 H15 Cl N2 O2 S
• Calculated formula: C18 H15 Cl N2 O2 S
• SMILES: c1c(cc(c(c2cnc(cc2)C)n1)c1ccc(cc1)S(=O)(=O)C)Cl
• 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: 8.052 ± 0.0016 Å
• b: 10.412 ± 0.002 Å
• c: 10.455 ± 0.002 Å
• α: 85.62 ± 0.03°
• β: 83.17 ± 0.03°
• γ: 80.56 ± 0.03°
• Cell volume: 857.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No