Information card for entry 1558530

Structure parameters

• Formula: C27 H34 B F2 N O2 S
• Calculated formula: C27 H34 B F2 N O2 S
• SMILES: S([C@@H]1[C@@H]2[N+]3([B]4(OC(C(O4)(C)C)(C)C)[C@]1(C[C@@H]3CC2)c1ccccc1)Cc1ccccc1)C(F)F.S([C@H]1[C@H]2[N+]3([B]4(OC(C(O4)(C)C)(C)C)[C@@]1(C[C@H]3CC2)c1ccccc1)Cc1ccccc1)C(F)F
• Title of publication: Electrophilic Fluoroalkylthiolation Induced Diastereoselective and Stereospecific 1,2-Metalate Migration of Alkenylboronate Complexes
• Authors of publication: Shen, Feng; Lv, Long; Shen, Qilong
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 29.1214 ± 0.0007 Å
• b: 10.5552 ± 0.0002 Å
• c: 17.3216 ± 0.0004 Å
• α: 90°
• β: 104.072 ± 0.001°
• γ: 90°
• Cell volume: 5164.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No