Information card for entry 4024460

Structure parameters

• Formula: C20 H22 O4 S
• Calculated formula: C20 H22 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C[C@@]1(O)C=C[C@H](O)C[C@@H]1c1ccccc1
• 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: 9.7463 ± 0.0002 Å
• b: 9.6804 ± 0.0002 Å
• c: 19.1212 ± 0.0004 Å
• α: 90°
• β: 92.56 ± 0.001°
• γ: 90°
• Cell volume: 1802.25 ± 0.06 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: 0.0544
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No