Information card for entry 2233796

Structure parameters

• Chemical name: (<i>E</i>)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H15 Br O3
• Calculated formula: C17 H15 Br O3
• SMILES: COc1cc(/C=C/C(=O)c2cccc(c2)Br)ccc1OC
• Title of publication: (<i>E</i>)-1-(3-Bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Escobar, Carlos A.; Trujillo, Alexander; Howard, Judith A. K.; Fuentealba, Mauricio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o887
• a: 12.7946 ± 0.0005 Å
• b: 3.9373 ± 0.0001 Å
• c: 29.8209 ± 0.001 Å
• α: 90°
• β: 109.219 ± 0.003°
• γ: 90°
• Cell volume: 1418.54 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes