Information card for entry 7126186

Structure parameters

• Formula: C17 H22 B F I N O6
• Calculated formula: C17 H22 B F I N O6
• SMILES: I[C@H]([C@H](O)c1cc(c(F)cc1)C)[B]12OC(=O)C[N]2(CC(=O)O1)C.O=C(C)C.I[C@@H]([C@@H](O)c1cc(c(F)cc1)C)[B]12OC(=O)C[N]2(CC(=O)O1)C.O=C(C)C
• Title of publication: Halohydroxylation of alkenyl MIDA boronates: switchable stereoselectivity induced by B(MIDA) substituent.
• Authors of publication: Zeng, Yao-Fu; Liu, Xu-Ge; Tan, Dong-Hang; Fan, Wen-Xin; Li, Yi-Na; Guo, Yu; Wang, Honggen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 31
• Pages of publication: 4332 - 4335
• a: 17.3516 ± 0.0003 Å
• b: 11.231 ± 0.0002 Å
• c: 10.6444 ± 0.0002 Å
• α: 90°
• β: 106.111 ± 0.0019°
• γ: 90°
• Cell volume: 1992.86 ± 0.06 ų
• Number of distinct elements: 7
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0517
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No