Information card for entry 4021977

Structure parameters

• Formula: C19 H18 O3 S
• Calculated formula: C19 H18 O3 S
• SMILES: S(=O)(c1ccc(cc1)C)c1ccccc1C[C@H]1OC=CC(=O)C1
• Title of publication: Efficient trans-Selectivity in the Cyclocondensation of (S)-2-[2-(p-Tolylsulfinyl)phenyl]acetaldehyde with Activated Dienes Catalyzed by Yb(OTf)~3~
• Authors of publication: José L. García Ruano; M. Ángeles Fernández-Ibáñez; M. Carmen Maestro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7683 - 7689
• a: 6.3436 ± 0.0001 Å
• b: 7.2244 ± 0.0001 Å
• c: 18.0527 ± 0.0002 Å
• α: 90°
• β: 97.691 ± 0.001°
• γ: 90°
• Cell volume: 819.889 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No