Information card for entry 2218940

Structure parameters

• Chemical name: (E)-3-(3,4-Dimethoxyphenyl)-1-(2-thienyl)prop-2-en-1-one
• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: s1cccc1C(=O)/C=C/c1ccc(OC)c(OC)c1
• Title of publication: (<i>E</i>)-3-(3,4-Dimethoxyphenyl)-1-(2-thienyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1440
• a: 12.1509 ± 0.0003 Å
• b: 14.3118 ± 0.0003 Å
• c: 16.3692 ± 0.0004 Å
• α: 90°
• β: 106.57 ± 0.002°
• γ: 90°
• Cell volume: 2728.41 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes