Information card for entry 2210258

Structure parameters

• Formula: C15 H13 Br O3 S
• Calculated formula: C15 H13 Br O3 S
• SMILES: Brc1c(scc1)C(=O)/C=C/c1c(ccc(c1)OC)OC
• Title of publication: (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H.S.; Sarojini, B.K.; Narayana, B.; Bindya, S; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4048 - o4049
• a: 5.224 ± 0.0005 Å
• b: 9.3265 ± 0.0014 Å
• c: 14.8968 ± 0.0016 Å
• α: 90°
• β: 95.622 ± 0.009°
• γ: 90°
• Cell volume: 722.31 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes