Information card for entry 2009246

Structure parameters

• Chemical name: α-cyano-β-hydroxy-β-methyl-N-(3-bromophenyl)propenamide
• Formula: C11 H9 Br N2 O2
• Calculated formula: C11 H9 Br N2 O2
• SMILES: N#CC(=C(O)\C)/C(=O)Nc1cccc(c1)Br
• Title of publication: Five analogs of the active metabolite of leflunomide
• Authors of publication: Ghosh, Sutapa; Zheng, Yaguo; Uckun, Fatih M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2117 - 2122
• a: 5.2782 ± 0.0002 Å
• b: 10.2335 ± 0.0004 Å
• c: 11.5754 ± 0.0004 Å
• α: 69.792 ± 0.001°
• β: 78.592 ± 0.001°
• γ: 75.837 ± 0.001°
• Cell volume: 564.49 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No