Information card for entry 7155044

Structure parameters

• Formula: C13 H11 Br O2 S
• Calculated formula: C13 H11 Br O2 S
• SMILES: Brc1c(O)c(S(=O)c2ccc(cc2)C)ccc1
• 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: 9.1301 ± 0.0004 Å
• b: 10.89 ± 0.0006 Å
• c: 13.3698 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1329.32 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No