Information card for entry 7121289

Structure parameters

• Chemical name: 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)-5-(trimethylsilyl)isoxazole
• Formula: C19 H20 F N O3 S Si
• Calculated formula: C19 H20 F N O3 S Si
• SMILES: o1nc(c(c1[Si](C)(C)C)c1ccc(cc1)S(=O)(=O)C)c1ccc(cc1)F
• Title of publication: Novel valdecoxib derivatives by ruthenium(ii)-promoted 1,3-dipolar cycloaddition of nitrile oxides with alkynes - synthesis and COX-2 inhibition activity.
• Authors of publication: Roscales, Silvia; Bechmann, Nicole; Weiss, Daniel Holger; Köckerling, Martin; Pietzsch, Jens; Kniess, Torsten
• Journal of publication: MedChemComm
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 534 - 544
• a: 7.6192 ± 0.0005 Å
• b: 10.3601 ± 0.0007 Å
• c: 13.1271 ± 0.0009 Å
• α: 102.578 ± 0.004°
• β: 92.847 ± 0.004°
• γ: 101.855 ± 0.004°
• Cell volume: 984.91 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No