Information card for entry 7055907

Structure parameters

• Common name: 2-amino-chalcone
• Chemical name: (E)-1-(2-aminophenyl)-3-(3-bromo-5-hydroyphenyl)-prop-2-en-1-one
• Formula: C15 H12 Br N O2
• Calculated formula: C15 H12 Br N O2
• SMILES: Brc1ccc(O)c(/C=C/C(=O)c2c(N)cccc2)c1
• Title of publication: Synthesis, structural characterization and computational study of a novel amino chalcone: a potential nonlinear optical material
• Authors of publication: Almeida, Leonardo R.; Anjos, Murilo M.; Ribeiro, Gabriela C.; Valverde, Clodoaldo; Machado, Daniel F. S.; Oliveira, Guilherme R.; Napolitano, Hamilton B.; de Oliveira, Heibbe C. B.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1744
• a: 29.476 Å
• b: 6.975 Å
• c: 13.591 Å
• α: 90°
• β: 112.53°
• γ: 90°
• Cell volume: 2580.98 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No