Information card for entry 2232454

Structure parameters

• Chemical name: (<i>E</i>)-1-(Thiophen-2-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: COc1cc(OC)cc(c1/C=C/C(=O)c1cccs1)OC
• Title of publication: (<i>E</i>)-1-(Thiophen-2-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Suwunwong, Thitipone; Anantapong, Teerasak; Karalai, Chatchanok; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3074 - o3075
• a: 22.8482 ± 0.001 Å
• b: 31.2117 ± 0.0013 Å
• c: 3.9876 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes