Information card for entry 2227073

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,5-Dimethyl-3-thienyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H20 O4 S
• Calculated formula: C18 H20 O4 S
• SMILES: s1c(cc(C(=O)/C=C/c2c(OC)cc(OC)c(OC)c2)c1C)C
• Title of publication: (<i>E</i>)-1-(2,5-Dimethyl-3-thienyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2099
• a: 19.5263 ± 0.0005 Å
• b: 19.5263 ± 0.0005 Å
• c: 17.9952 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6861.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes