Information card for entry 1549416

Structure parameters

• Formula: C13 H18 B F4 N
• Calculated formula: C13 H18 B F4 N
• SMILES: F[B](F)(F)[C@]([NH+]1CCCC1)(c1ccc(F)cc1)CC
• Title of publication: Facile synthesis of α-aminoboronic acids from amines and potassium acyltrifluoroborates (KATs) <i>via</i> trifluoroborate-iminiums (TIMs).
• Authors of publication: Shiro, Tomoya; Schuhmacher, Anne; Jackl, Moritz K.; Bode, Jeffrey W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5191 - 5196
• a: 8.4831 ± 0.0001 Å
• b: 8.7906 ± 0.0001 Å
• c: 17.8568 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.61 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No