Information card for entry 7151912

Structure parameters

• Formula: C12 H14 B F4 N3 O
• Calculated formula: C12 H14 B F4 N3 O
• SMILES: n1n(c[n+]2CCCc12)c1ccc(cc1)OC.[B](F)(F)(F)[F-]
• Title of publication: Organic base effects in NHC promoted O- to C-carboxyl transfer; chemoselectivity profiles, mechanistic studies and domino catalysis.
• Authors of publication: Campbell, Craig D.; Collett, Christopher J.; Thomson, Jennifer E.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4205 - 4218
• a: 10.628 ± 0.004 Å
• b: 34.498 ± 0.009 Å
• c: 7.374 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.6 ± 1.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No