Information card for entry 2216839

Structure parameters

• Chemical name: (2E)-3-(4-Methoxyphenyl)-1-(3-methyl-2-thienyl)prop-2-en-1-one
• Formula: C15 H14 O2 S
• Calculated formula: C15 H14 O2 S
• SMILES: C(=O)(c1sccc1C)/C=C/c1ccc(OC)cc1
• Title of publication: (2<i>E</i>)-3-(4-Methoxyphenyl)-1-(3-methyl-2-thienyl)prop-2-en-1-one
• Authors of publication: Sarojini, B. K.; Yathirajan, H. S.; Narayana, B.; Swamy, M. T.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4688 - o4688
• a: 21.94 ± 0.002 Å
• b: 5.0674 ± 0.0004 Å
• c: 23.314 ± 0.003 Å
• α: 90°
• β: 96.598 ± 0.009°
• γ: 90°
• Cell volume: 2574.9 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes