Information card for entry 2234071

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-bromophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H15 Br O3
• Calculated formula: C17 H15 Br O3
• SMILES: Brc1ccccc1/C=C/C(=O)c1ccc(OC)c(OC)c1
• Title of publication: (<i>E</i>)-3-(2-Bromophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Li, Zhe; Wang, Yanan; Peng, Kesong; Chen, Lingzi; Chu, Shenghui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o776
• a: 11.574 ± 0.006 Å
• b: 11.781 ± 0.006 Å
• c: 11.877 ± 0.006 Å
• α: 91.857 ± 0.009°
• β: 107.021 ± 0.009°
• γ: 91.917 ± 0.009°
• Cell volume: 1546.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes