Information card for entry 2241055

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
• Formula: C15 H13 Br O2 S
• Calculated formula: C15 H13 Br O2 S
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCC)c1sc(cc1)Br
• Title of publication: The crystal structures of six (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones
• Authors of publication: Naik, Vasant S.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Smolenski, Victoria A.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1093 - 1099
• a: 16.5498 ± 0.0007 Å
• b: 7.5069 ± 0.0004 Å
• c: 11.1574 ± 0.0005 Å
• α: 90°
• β: 92.618 ± 0.004°
• γ: 90°
• Cell volume: 1384.72 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes