Information card for entry 4030596

Structure parameters

• Formula: C13 H19 B O2 S
• Calculated formula: C13 H19 B O2 S
• SMILES: B1(Sc2ccc(cc2)C)OC(C(O1)(C)C)(C)C
• Title of publication: Thioboration of α,β-Unsaturated Ketones and Aldehydes toward the Synthesis of β-Sulfido Carbonyl Compounds.
• Authors of publication: Civit, Marc G.; Sanz, Xavier; Vogels, Christopher M.; Webb, Jonathan D.; Geier, Stephen J.; Decken, Andreas; Bo, Carles; Westcott, Stephen A.; Fernández, Elena
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2148 - 2154
• a: 8.795 ± 0.002 Å
• b: 8.642 ± 0.002 Å
• c: 17.912 ± 0.005 Å
• α: 90°
• β: 95.751 ± 0.004°
• γ: 90°
• Cell volume: 1354.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No