Information card for entry 7201610

Structure parameters

• Common name: N,N-Diisopropyl-3-fluorobenzylamine-2-boronic acid
• Chemical name: N,N-Diisopropyl-3-fluorobenzylamine-2-boronic acid
• Formula: C13 H21 B F N O2
• Calculated formula: C13 H21 B F N O2
• SMILES: Fc1c(B(O)O)c(ccc1)CN(C(C)C)C(C)C
• Title of publication: Synthesis, evaluation and application of novel bifunctional N,N-di-isopropylbenzylamineboronic acid catalysts for direct amide formation between carboxylic acids and amines
• Authors of publication: Arnold, Kenny; Batsanov, Andrei S.; Davies, Bryan; Whiting, Andrew
• Journal of publication: Green Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 124
• a: 13.748 ± 0.002 Å
• b: 7.701 ± 0.001 Å
• c: 13.781 ± 0.002 Å
• α: 90°
• β: 110.97 ± 0.01°
• γ: 90°
• Cell volume: 1362.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No