Information card for entry 4111796

Structure parameters

• Formula: C16 H20 N2 O
• Calculated formula: C16 H20 N2 O
• SMILES: C(=O)(C[C@H](c1ccc[nH]1)C)N[C@H](C)c1ccccc1
• Title of publication: Enantioselective Friedel-Crafts Alkylations of α,β-Unsaturated 2-Acyl Imidazoles Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
• Authors of publication: David A. Evans; Keith R. Fandrick; Hyun-Ji Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8942 - 8943
• a: 20.059 ± 0.005 Å
• b: 4.8678 ± 0.0011 Å
• c: 16.912 ± 0.004 Å
• α: 90°
• β: 115.89 ± 0.004°
• γ: 90°
• Cell volume: 1485.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No