Information card for entry 7217735

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
• Formula: C21 H16 F N O2 S
• Calculated formula: C21 H16 F N O2 S
• SMILES: S(=O)(=O)(C)c1ccc(cc1)c1[nH]c2ccccc2c1c1ccc(cc1)F
• 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: 17.9195 ± 0.0008 Å
• b: 5.9807 ± 0.0003 Å
• c: 16.6142 ± 0.0008 Å
• α: 90°
• β: 99.089 ± 0.002°
• γ: 90°
• Cell volume: 1758.21 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No