Information card for entry 2009243

Structure parameters

• Chemical name: α-cyano-β-hydroxy-β-methyl-N-(5-flurophenyl)propenamide
• Formula: C11 H9 F N2 O2
• Calculated formula: C11 H9 F N2 O2
• SMILES: N#CC(=C(O)\C)/C(=O)Nc1cccc(c1)F
• 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: 4.7724 ± 0.0001 Å
• b: 24.1536 ± 0.0001 Å
• c: 9.1565 ± 0.0002 Å
• α: 90°
• β: 95.937 ± 0.001°
• γ: 90°
• Cell volume: 1049.81 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No