Information card for entry 2229960

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Formula: C16 H12 Br F O2
• Calculated formula: C16 H12 Br F O2
• SMILES: C(=O)(/C=C/c1cc(Br)c(OC)cc1)c1ccc(F)cc1
• Title of publication: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Dutkiewicz, Grzegorz; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1090
• a: 11.056 ± 0.002 Å
• b: 4.111 ± 0.0015 Å
• c: 30.825 ± 0.005 Å
• α: 90°
• β: 96.76 ± 0.02°
• γ: 90°
• Cell volume: 1391.3 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes