Information card for entry 1505830

Structure parameters

• Formula: C25 H24 O2 S
• Calculated formula: C25 H24 O2 S
• SMILES: S(=O)(=O)(C(=C(/CC=C)c1ccccc1)/c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Highly regio- and stereoselective synthesis of tetrasubstituted olefins by the three-component tandem reaction of allylzinc bromide, acetylenic sulfone, and halohydrocarbon.
• Authors of publication: Xie, Meihua; Wang, Jialiang; Gu, Xiaoxia; Sun, Ying; Wang, Shaowu
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 431 - 434
• a: 8.5858 ± 0.0006 Å
• b: 11.5065 ± 0.0008 Å
• c: 11.7576 ± 0.0008 Å
• α: 72.062 ± 0.001°
• β: 82.806 ± 0.001°
• γ: 72.604 ± 0.001°
• Cell volume: 1053.85 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No