Information card for entry 2019221

Structure parameters

• Chemical name: 4,4,4-Trifluoro-1-{4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butanone
• Formula: C19 H19 F3 N4 O3 S
• Calculated formula: C19 H19 F3 N4 O3 S
• SMILES: COc1ccc2c(c1)sc(n2)c1noc(n1)C1CCN(CC1)C(=O)CCC(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: 4.828 ± 0.0001 Å
• b: 16.1865 ± 0.0005 Å
• c: 24.3327 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1901.56 ± 0.09 ų
• Cell temperature: 99.93 K
• Ambient diffraction temperature: 99.93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No