Information card for entry 2211768

Structure parameters

• Chemical name: (Z)-1,4-Bis(4-methoxyphenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
• Formula: C19 H18 O4 S
• Calculated formula: C19 H18 O4 S
• SMILES: COc1ccc(cc1)C(=O)/C(=C/C(=O)c1ccc(cc1)OC)SC
• Title of publication: (<i>Z</i>)-1,4-Bis(4-methoxyphenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
• Authors of publication: Chen, Ai-Hua; Wang, Zhi-Guo; Gao, Meng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o161 - o162
• a: 5.6728 ± 0.0006 Å
• b: 17.9498 ± 0.0018 Å
• c: 16.6998 ± 0.0016 Å
• α: 90°
• β: 92.225 ± 0.002°
• γ: 90°
• Cell volume: 1699.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes