Information card for entry 7121290

Structure parameters

• Chemical name: 4-(3-(4-fluorophenyl)-5-(trimethylsilyl)isoxazol-4-yl)benzenesulfonamide
• Formula: C18 H19 F N2 O3 S Si
• Calculated formula: C18 H19 F N2 O3 S Si
• SMILES: n1oc(c(c1c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)N)[Si](C)(C)C
• 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: 9.705 ± 0.006 Å
• b: 9.854 ± 0.006 Å
• c: 11.726 ± 0.008 Å
• α: 65.43 ± 0.03°
• β: 68.51 ± 0.03°
• γ: 76.92 ± 0.02°
• Cell volume: 945.3 ± 1.1 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: 0.0803
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No