Information card for entry 2220901

Structure parameters

• Chemical name: 2,2'-Dimethyl-4,4'-(sulfonyldi-<i>p</i>-phenylene)dibut-3-yn-2-ol dihydrate
• Formula: C22 H26 O6 S
• Calculated formula: C22 H26 O6 S
• SMILES: CC(C#Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C#CC(O)(C)C)(O)C.O.O
• Title of publication: 2,2'-Dimethyl-4,4'-(sulfonyldi-<i>p</i>-phenylene)dibut-3-yn-2-ol dihydrate
• Authors of publication: Yi, Shi-xu; Men, Jian; Wang, Yang; Xiao, Yong; Gao, Guo-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o212
• a: 19.751 ± 0.003 Å
• b: 10.904 ± 0.003 Å
• c: 5.092 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1096.6 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 38
• Hermann-Mauguin space group symbol: A m m 2
• Hall space group symbol: A 2 -2
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes