Information card for entry 2240958

Structure parameters

• Chemical name: (2<i>E</i>)-1-(3-Bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
• Formula: C14 H11 Br O2 S
• Calculated formula: C14 H11 Br O2 S
• SMILES: Brc1c(scc1)C(=O)/C=C/c1c(OC)cccc1
• 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: 11.2517 ± 0.0004 Å
• b: 14.5397 ± 0.0006 Å
• c: 16.7857 ± 0.0006 Å
• α: 76.561 ± 0.003°
• β: 89.989 ± 0.003°
• γ: 78.836 ± 0.003°
• Cell volume: 2617.45 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes