Information card for entry 4024556

Structure parameters

• Formula: C18 H22 B N O3
• Calculated formula: C18 H22 B N O3
• SMILES: O([B]1(Oc2ccccc2O1)c1c(C[NH+]2CCCC2)cccc1)C
• Title of publication: Probing Intramolecular B-N Interactions in Ortho-Aminomethyl Arylboronic Acids
• Authors of publication: Byron E. Collins; Steven Sorey; Amanda E. Hargrove; Shagufta H. Shabbir; Vincent M. Lynch; Eric V. Anslyn
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4055 - 4060
• a: 9.563 ± 0.0004 Å
• b: 51.1209 ± 0.0018 Å
• c: 10.1809 ± 0.0005 Å
• α: 90°
• β: 100.906 ± 0.002°
• γ: 90°
• Cell volume: 4887.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No