Information card for entry 2011393

Structure parameters

• Chemical name: 1-cyano-2-hydroxy-N-[3-(methylsulphonyl)phenyl]but-2-enamide
• Formula: C12 H12 N2 O4 S
• Calculated formula: C12 H12 N2 O4 S
• Title of publication: Three leflunomide metabolite analogs
• Authors of publication: Ghosh, Sutapa; Jennissen, Jason D.; Zheng, Yaguo; Uckun, Fatih M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1254 - 1257
• a: 5.4734 ± 0.0003 Å
• b: 11.4048 ± 0.0006 Å
• c: 11.52 ± 0.0006 Å
• α: 115.478 ± 0.001°
• β: 95.941 ± 0.001°
• γ: 93.035 ± 0.001°
• Cell volume: 641.88 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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: Yes