Information card for entry 2009242

Structure parameters

• Chemical name: α-cyano-β-hydroxy-β-methyl-N-(3-chlorophenyl)propenamide
• Formula: C11 H9 Cl N2 O2
• Calculated formula: C11 H9 Cl N2 O2
• SMILES: N#CC(=C(O)\C)/C(=O)Nc1cccc(c1)Cl
• 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: 5.2955 ± 0.0004 Å
• b: 10.0638 ± 0.0007 Å
• c: 11.2503 ± 0.0008 Å
• α: 103.951 ± 0.002°
• β: 102.516 ± 0.001°
• γ: 105.121 ± 0.002°
• Cell volume: 536.13 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No