Information card for entry 4065025

Structure parameters

• Formula: C14 H17 F O
• Calculated formula: C14 H17 F O
• SMILES: c12c(cccc1)C[C@@H]1[C@@](CC[C@@H](C1)F)(C)O2.c12c(cccc1)C[C@H]1[C@](CC[C@H](C1)F)(C)O2
• Title of publication: Steric Crowding Makes Challenging C(sp3)-F Reductive Eliminations Feasible.
• Authors of publication: Zhao, Shu-Bin; Becker, Jennifer J.; Gagné, Michel R
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 3926 - 3929
• a: 9.7287 ± 0.0004 Å
• b: 6.8722 ± 0.0003 Å
• c: 17.5798 ± 0.0008 Å
• α: 90°
• β: 106.043 ± 0.002°
• γ: 90°
• Cell volume: 1129.57 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0699
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No