Information card for entry 4129340

Structure parameters

• Formula: C20 H17 B F N O2
• Calculated formula: C20 H17 B F N O2
• SMILES: F[B]1(Oc2c(c3[n]1cc(cc3)C)cccc2)C(=O)c1ccc(cc1)C
• Title of publication: Synthesis of chemically and configurationally stable monofluoro acylboronates: effect of ligand structure on their formation, properties, and reactivities.
• Authors of publication: Noda, Hidetoshi; Bode, Jeffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3958 - 3966
• a: 11.4687 ± 0.0017 Å
• b: 9.8441 ± 0.0014 Å
• c: 14.44 ± 0.002 Å
• α: 90°
• β: 90.605 ± 0.003°
• γ: 90°
• Cell volume: 1630.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No