Information card for entry 7241423

Structure parameters

• Chemical name: 3-(2-Fluoroethyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
• Formula: C18 H17 F N2 O2 S
• Calculated formula: C18 H17 F N2 O2 S
• Title of publication: Deuteration versus ethylation ‒ strategies to improve the metabolic fate of an 18F-labeled celecoxib derivative
• Authors of publication: Laube, Markus; Gassner, Cemena; Neuber, Christin; Wodtke, Robert; Ullrich, Martin; Haase-Kohn, Cathleen; Löser, Reik; Köckerling, Martin; Kopka, Klaus; Kniess, Torsten; Hey-Hawkins, Evamarie; Pietzsch, Jens
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 63
• Pages of publication: 38601 - 38611
• a: 11.2831 ± 0.0003 Å
• b: 11.9926 ± 0.0003 Å
• c: 14.2709 ± 0.0004 Å
• α: 92.663 ± 0.001°
• β: 105.904 ± 0.001°
• γ: 115.409 ± 0.001°
• Cell volume: 1647.31 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No