Information card for entry 7112562

Structure parameters

• Formula: C16 H26 K N O1.5
• Calculated formula: C16 H26 K N O1.5
• SMILES: C1CCCO1.O1CCCC1.C([CH-]c1ccccc1)N(C)C.[K+]
• Title of publication: Direct benzylic metalation of a phenethylamine derivative: potassium as the key to both generation and stabilization of a labile anion.
• Authors of publication: Unkelbach, Christian; Rosenbaum, Hannah S.; Strohmann, Carsten
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 86
• Pages of publication: 10612 - 10614
• a: 9.3923 ± 0.0003 Å
• b: 9.3923 ± 0.0003 Å
• c: 67.355 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5145.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.3274
• Weighted residual factors for all reflections included in the refinement: 0.3522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No