Information card for entry 2219097

Structure parameters

• Chemical name: (E)-1-(2-Thienyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: COc1cc(OC)c(cc1/C=C/C(=O)c1cccs1)OC
• Title of publication: (<i>E</i>)-1-(2-Thienyl)-3-(2,4,5-trimethoxyphenyl)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: o1510 - o1511
• a: 7.5391 ± 0.0001 Å
• b: 7.9225 ± 0.0001 Å
• c: 24.3399 ± 0.0003 Å
• α: 90°
• β: 97.021 ± 0.001°
• γ: 90°
• Cell volume: 1442.88 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1202
• 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: Yes
• Has Fobs: Yes