Information card for entry 2226855

Structure parameters

• Chemical name: (<i>E</i>)-1-(2-Bromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H15 Br O3
• Calculated formula: C17 H15 Br O3
• SMILES: Brc1c(cccc1)C(=O)/C=C/c1c(OC)ccc(OC)c1
• Title of publication: (<i>E</i>)-1-(2-Bromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Veena, K.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1952
• a: 7.7643 ± 0.0009 Å
• b: 9.7006 ± 0.0011 Å
• c: 10.2722 ± 0.001 Å
• α: 72.901 ± 0.01°
• β: 78.487 ± 0.009°
• γ: 86.359 ± 0.009°
• Cell volume: 724.6 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes