Information card for entry 7217738

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-3-[4-(methylsulfonyl)phenyl]-1H-indole
• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: [nH]1c2ccccc2c(c1c1ccc(cc1)OC)c1ccc(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: 11.6987 ± 0.0006 Å
• b: 18.059 ± 0.001 Å
• c: 9.5364 ± 0.0005 Å
• α: 90°
• β: 110.647 ± 0.002°
• γ: 90°
• Cell volume: 1885.32 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No