Information card for entry 4022663

Structure parameters

• Formula: C23 H24 O3 S2
• Calculated formula: C23 H24 O3 S2
• SMILES: S(=O)(c1ccccc1[C@H](SC)[C@@H](O)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Asymmetric Synthesis of β-Hydroxy Sulfides Controlled by Remote Sulfoxides
• Authors of publication: Yolanda Arroyo; J. Félix Rodríguez; Mercedes Santos; M. Ascensión Sanz Tejedor; José Luis García Ruano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1035 - 1038
• a: 8.257 ± 0.005 Å
• b: 15.255 ± 0.01 Å
• c: 16.79 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2115 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No