Information card for entry 2011394

Structure parameters

• Chemical name: 1-cyano-2-hydroxy-N-[3-bromo-4-(trifluromethoxy)phenyl]but-2-enamide
• Formula: C12 H8 Br F3 N2 O3
• Calculated formula: C12 H8 Br F3 N2 O3
• 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: 5.2834 ± 0.0004 Å
• b: 10.8265 ± 0.0008 Å
• c: 13.1634 ± 0.001 Å
• α: 69.009 ± 0.001°
• β: 81.085 ± 0.001°
• γ: 83.238 ± 0.001°
• Cell volume: 692.91 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes