Information card for entry 7155041

Structure parameters

• Formula: C15 H16 Al Br O2 S
• Calculated formula: C15 H16 Al Br O2 S
• SMILES: Brc1c2O[Al]([O]=S(c2ccc1)c1ccc(cc1)C)(C)C
• 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: 8.0842 ± 0.0005 Å
• b: 12.4461 ± 0.0008 Å
• c: 16.7654 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.88 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No