Information card for entry 2019222

Structure parameters

• Chemical name: 5,5,5-Trifluoro-1-{4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentanone
• Formula: C19 H22 F3 N3 O4 S
• Calculated formula: C19 H22 F3 N3 O4 S
• SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccc(cc1)S(=O)(=O)C)CCCC(F)(F)F
• Title of publication: Structural and docking studies of potent ethionamide boosters
• Authors of publication: Tatum, Natalie J.; Villemagne, Baptiste; Willand, Nicolas; Deprez, Benoit; Liebeschuetz, John W.; Baulard, Alain R.; Pohl, Ehmke
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1243 - 1250
• a: 10.7027 ± 0.0006 Å
• b: 19.853 ± 0.002 Å
• c: 9.873 ± 0.002 Å
• α: 90°
• β: 104.568 ± 0.002°
• γ: 90°
• Cell volume: 2030.4 ± 0.5 ų
• Cell temperature: 99.85 K
• Ambient diffraction temperature: 99.85 K
• Number of distinct elements: 6
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No