Information card for entry 7155045

Structure parameters

• Formula: C30 H30 O6 S2
• Calculated formula: C30 H30 O6 S2
• SMILES: c1(cccc(c1OCOC)S(c1ccc(cc1)C)=O)c1cccc(c1OCOC)S(c1ccc(cc1)C)=O
• Title of publication: Facile synthesis of enantioenriched phenol-sulfoxides and their aluminum complexes.
• Authors of publication: Tang, Yani; Sun, Yuji; Liu, Jiyong; Duttwyler, Simon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5580 - 5585
• a: 13.303 ± 0.0011 Å
• b: 10.8154 ± 0.001 Å
• c: 10.2401 ± 0.0011 Å
• α: 90°
• β: 109.676 ± 0.011°
• γ: 90°
• Cell volume: 1387.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No