Information card for entry 7217737

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]-ethanone
• Formula: C15 H13 F O3 S
• Calculated formula: C15 H13 F O3 S
• SMILES: Fc1ccc(cc1)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• Title of publication: 2,3-Diaryl-substituted Indole based COX-2 Inhibitors as Leads for Imaging Tracer Development
• Authors of publication: Laube, Markus; Tondera, Christoph; Sharma, Sai Kiran; Bechmann, Nicole; Pietzsch, Franz Jacob; Pigorsch, Arne; Köckerling, Martin; Wuest, Frank; Pietzsch, Jens; Kniess, Torsten
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 5.5241 ± 0.0002 Å
• b: 8.5534 ± 0.0002 Å
• c: 14.6136 ± 0.0004 Å
• α: 82.578 ± 0.001°
• β: 88.938 ± 0.001°
• γ: 72.577 ± 0.001°
• Cell volume: 653.14 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No