Information card for entry 4036976

Structure parameters

• Chemical name: (3Z)-4-[(4-iodo-2-methylphenyl)amino]but-3-en-2-one
• Formula: C11 H12 I N O
• Calculated formula: C11 H12 I N O
• SMILES: Ic1ccc(N/C=C\C(=O)C)c(c1)C
• Title of publication: Conjugate Addition of 3-Buytn-2-one to Anilines in Ethanol: Alkene Geometric Insights through In Situ FTIR Monitoring.
• Authors of publication: Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7557 - 7565
• a: 12.096 ± 0.0009 Å
• b: 11.34 ± 0.0008 Å
• c: 7.9095 ± 0.0006 Å
• α: 90°
• β: 92.061 ± 0.002°
• γ: 90°
• Cell volume: 1084.23 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0805
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No