Information card for entry 7103120

Structure parameters

• Formula: C22 H30 B F4 N3 O
• Calculated formula: C22 H30 B F4 N3 O
• SMILES: O1Cc2nn(c[n+]2[C@@H]2[C@H]1[C@]1(CC[C@@H]2C1(C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
• Title of publication: D-Camphor-derived triazolium salts for catalytic intramolecular crossed aldehyde-ketone benzoin reactions.
• Authors of publication: Li, Yi; Feng, Zhen; You, Shu-Li
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 19
• Pages of publication: 2263 - 2265
• a: 12.0906 ± 0.0018 Å
• b: 7.9338 ± 0.0012 Å
• c: 13.54 ± 0.002 Å
• α: 90°
• β: 116.257 ± 0.002°
• γ: 90°
• Cell volume: 1164.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No