Information card for entry 7155160

Structure parameters

• Chemical name: 2-(2-fluoro-4-methyl-5-(thiophen-3-yl)phenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Formula: C16 H15 B F N O4 S
• Calculated formula: C16 H15 B F N O4 S
• SMILES: O1C(=O)C[N]2(CC(=O)O[B]12c1c(F)cc(C)c(c1)c1ccsc1)C
• Title of publication: Regioselective routes to orthogonally-substituted aromatic MIDA boronates.
• Authors of publication: Close, Adam J.; Kemmitt, Paul; Mark Roe, S.; Spencer, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 28
• Pages of publication: 6751 - 6756
• a: 12.1992 ± 0.0004 Å
• b: 9.7061 ± 0.0003 Å
• c: 13.4162 ± 0.0004 Å
• α: 90°
• β: 98.061 ± 0.003°
• γ: 90°
• Cell volume: 1572.87 ± 0.09 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No