Information card for entry 2240959

Structure parameters

• Chemical name: (2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C15 H13 Br O3 S
• Calculated formula: C15 H13 Br O3 S
• SMILES: Brc1c(scc1)C(=O)/C=C/c1ccc(OC)c(OC)c1
• Title of publication: Crystal structures of (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (2<i>E</i>)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Naik, Vasant S.; Shettigar, Venkataraya; Berglin, Tyler S.; Coburn, Jillian S.; Jasinski, Jerry P.; Yathirajan, Hemmige S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 966 - 972
• a: 13.4748 ± 0.0007 Å
• b: 8.3853 ± 0.0003 Å
• c: 25.0214 ± 0.0009 Å
• α: 90°
• β: 93.957 ± 0.004°
• γ: 90°
• Cell volume: 2820.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes