Information card for entry 2231725

Structure parameters

• Chemical name: (<i>E</i>)-1-(3,4-Dimethoxyphenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C18 H18 O3 S
• Calculated formula: C18 H18 O3 S
• SMILES: S(c1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2)cc1)C
• Title of publication: (<i>E</i>)-1-(3,4-Dimethoxyphenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Lobo, Prajwal L.; Prasad, D. Jagadeesh; Bojapoojary
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2403
• a: 19.0863 ± 0.0007 Å
• b: 19.0863 ± 0.0007 Å
• c: 8.9633 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3265.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes