Information card for entry 7112559

Structure parameters

• Formula: C16 H25 N O
• Calculated formula: C16 H25 N O
• SMILES: OC1(C(CN(C)C)c2ccccc2)CCCCC1
• 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: 8.3576 ± 0.001 Å
• b: 19.611 ± 0.002 Å
• c: 8.8256 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No