Information card for entry 7112558

Structure parameters

• Formula: C23 H25 N O
• Calculated formula: C23 H25 N O
• SMILES: C(c1ccccc1)(c1ccccc1)(C(c1ccccc1)CN(C)C)O
• 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: 39.761 ± 0.004 Å
• b: 30.556 ± 0.003 Å
• c: 5.9332 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7208.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No