Information card for entry 4024459

Structure parameters

• Formula: C21 H22 O3 S
• Calculated formula: C21 H22 O3 S
• SMILES: S(=O)(c1ccc(cc1)C)C[C@]1(OC)C=C[C@](O)(C=C1)c1ccccc1
• Title of publication: Stereocontrolled Approach to Phenyl Cyclitols from (SR)-[(p-Tolylsulfinyl)methyl]-p-quinol
• Authors of publication: Estíbaliz Merino; Rosanne P. A. Melo; Montserrat Ortega-Guerra; María Ribagorda; M. Carmen Carreño
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2824 - 2831
• a: 7.3675 ± 0.0001 Å
• b: 32.5836 ± 0.0006 Å
• c: 7.5882 ± 0.0001 Å
• α: 90°
• β: 101.619 ± 0.001°
• γ: 90°
• Cell volume: 1784.29 ± 0.05 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: 0.0804
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No