Information card for entry 1555895

Structure parameters

• Formula: C16 H12 O3 S
• Calculated formula: C16 H12 O3 S
• SMILES: s1cccc1C(=O)[C@H](O)c1c(O)c2ccccc2cc1
• Title of publication: Organocatalytic Enantioselective Synthesis of α-Hydroxyketones through a Friedel-Crafts Reaction of Naphthols and Activated Phenols with Aryl- and Alkylglyoxal Hydrates.
• Authors of publication: Vila, Carlos; Quintero, Lucia; Blay, Gonzalo; Muñoz, M Carmen; Pedro, José R
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5652 - 5655
• a: 6.4113 ± 0.0002 Å
• b: 10.0776 ± 0.0003 Å
• c: 20.2079 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1305.64 ± 0.07 ų
• Cell temperature: 250 ± 1 K
• Ambient diffraction temperature: 250 ± 1 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: 0.0447
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No