Information card for entry 2232804

Structure parameters

• Chemical name: 1,5-Bis(thiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)pentane-1,5-dione
• Formula: C22 H22 O5 S2
• Calculated formula: C22 H22 O5 S2
• SMILES: s1cccc1C(=O)CC(CC(=O)c1sccc1)c1c(OC)cc(OC)c(OC)c1
• Title of publication: 1,5-Bis(thiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)pentane-1,5-dione
• Authors of publication: Fun, Hoong-Kun; Suwunwong, Thitipone; Boonnak, Nawong; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3416 - o3417
• a: 16.1955 ± 0.0002 Å
• b: 7.5777 ± 0.0001 Å
• c: 16.7706 ± 0.0002 Å
• α: 90°
• β: 93.49 ± 0.001°
• γ: 90°
• Cell volume: 2054.35 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0483
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes