Information card for entry 2229165

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
• Formula: C15 H12 Br N O2
• Calculated formula: C15 H12 Br N O2
• SMILES: Brc1cc(/C=C/C(=O)c2ncccc2)ccc1OC
• Title of publication: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o352 - o353
• a: 26.3402 ± 0.0013 Å
• b: 3.8906 ± 0.0002 Å
• c: 27.5826 ± 0.0017 Å
• α: 90°
• β: 113.892 ± 0.005°
• γ: 90°
• Cell volume: 2584.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes