Information card for entry 4028996

Structure parameters

• Formula: C16 H23 B O2 S
• Calculated formula: C16 H23 B O2 S
• SMILES: S(/C=C(/B1OC(C(O1)(C)C)(C)C)c1ccccc1)CC
• Title of publication: Synthesis of (Z)-1-Thio- and (Z)-2-Thio-1-alkenyl Boronates via Copper-Catalyzed Regiodivergent Hydroboration of Thioacetylenes: An Experimental and Theoretical Study.
• Authors of publication: Zhu, Gangguo; Kong, Wei; Feng, Hui; Qian, Zhaosheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1786 - 1795
• a: 17.3504 ± 0.0016 Å
• b: 6.1246 ± 0.0007 Å
• c: 17.8836 ± 0.0017 Å
• α: 90°
• β: 117.107 ± 0.006°
• γ: 90°
• Cell volume: 1691.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No