Information card for entry 2212326

Structure parameters

• Chemical name: (Z)-2-Methylsulfanyl-1,4-di-p-tolylbut-2-ene-1,4-dione
• Formula: C19 H18 O2 S
• Calculated formula: C19 H18 O2 S
• SMILES: c1(ccc(cc1)C)C(=O)/C(=C/C(=O)c1ccc(cc1)C)SC
• Title of publication: (<i>Z</i>)-2-Methylsulfanyl-1,4-di-<i>p</i>-tolylbut-2-ene-1,4-dione
• Authors of publication: Gao, Meng; Chen, Ai-Hua; Cao, Li-Ping; Wang, Yu-Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o792 - o793
• a: 5.7812 ± 0.0006 Å
• b: 7.5573 ± 0.0008 Å
• c: 37.412 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.5 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes