Information card for entry 4087962

Structure parameters

• Common name: 10a in manuscript
• Formula: C28 H17 B F15 N O2
• Calculated formula: C28 H17 B F15 N O2
• SMILES: [N+](=C1OC(=C\B(c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)\CO1)(C(C)C)C(C)C
• Title of publication: Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3
• Authors of publication: Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 5298
• a: 8.3006 ± 0.0006 Å
• b: 12.1237 ± 0.0008 Å
• c: 14.8933 ± 0.001 Å
• α: 99.1451 ± 0.0017°
• β: 98.9427 ± 0.0016°
• γ: 107.239 ± 0.0016°
• Cell volume: 1380.26 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0638
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No