Information card for entry 2227827

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C15 H12 Cl2 O3 S
• Calculated formula: C15 H12 Cl2 O3 S
• SMILES: c1(ccc(cc1OC)/C=C/C(=O)c1c(sc(c1)Cl)Cl)OC
• Title of publication: (<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2479
• a: 8.9331 ± 0.0002 Å
• b: 8.9997 ± 0.0002 Å
• c: 18.821 ± 0.0005 Å
• α: 90°
• β: 100.181 ± 0.001°
• γ: 90°
• Cell volume: 1489.29 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes