Information card for entry 7241422

Structure parameters

• Chemical name: Methyl-2-(1-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-pyrazol-5-yl)acetate
• Formula: C19 H18 N2 O4 S
• Calculated formula: C19 H18 N2 O4 S
• SMILES: n1(nc(cc1CC(=O)OC)c1ccccc1)c1ccc(cc1)S(=O)(=O)C
• 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: 28.442 ± 0.001 Å
• b: 11.1139 ± 0.0004 Å
• c: 11.4467 ± 0.0004 Å
• α: 90°
• β: 90.78 ± 0.002°
• γ: 90°
• Cell volume: 3618 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No