Information card for entry 1512187

Structure parameters

• Chemical name: Tetrahydroquinolin-1-ium 4-benzylidene-2-hydroxy-2-methyl-5-oxo-1,3,2-dioxaborolan-2-uide
• Formula: C20 H24 B N O3
• Calculated formula: C19 H22 B N O4
• SMILES: O1C(=O)/C(=C/c2ccccc2)O[B]1(O)C.c12c(CCC[NH2+]2)cccc1
• Title of publication: Primary Alkylboronic Acids as Highly Active Catalysts for the Dehydrative Amide Condensation of α-Hydroxycarboxylic Acids
• Authors of publication: Yamashita, Risa; Sakakura, Akira; Ishihara, Kazuaki
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3654
• a: 10.757 ± 0.002 Å
• b: 8.4756 ± 0.0017 Å
• c: 19.34 ± 0.004 Å
• α: 90°
• β: 94.11 ± 0.004°
• γ: 90°
• Cell volume: 1758.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No