Information card for entry 2008784

Structure parameters

• Chemical name: α-cyano-β-hydroxy-β-methyl-N-(2,5-dibromophenyl)propenamide
• Formula: C11 H8 Br2 N2 O2
• Calculated formula: C11 H8 Br2 N2 O2
• SMILES: CC(=C(/C(=O)Nc1cc(Br)ccc1Br)C#N)/O
• Title of publication: α-Cyano-<i>N</i>-(2,5-dibromophenyl)-β-hydroxybut-2-enamide
• Authors of publication: Ghosh, Sutapa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1364 - 1365
• a: 5.6134 ± 0.0001 Å
• b: 9.9847 ± 0.0003 Å
• c: 21.5896 ± 0.0002 Å
• α: 90°
• β: 93.639 ± 0.001°
• γ: 90°
• Cell volume: 1207.62 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No