Information card for entry 4129333

Structure parameters

• Formula: C20 H17 B F N O2
• Calculated formula: C20 H17 B F N O2
• SMILES: F[B]1(Oc2c(c3[n]1ccc(c3)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: 7.3951 ± 0.0008 Å
• b: 9.2405 ± 0.001 Å
• c: 12.4955 ± 0.0013 Å
• α: 94.9772 ± 0.0019°
• β: 92.9909 ± 0.0018°
• γ: 99.6841 ± 0.0019°
• Cell volume: 836.59 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No