Information card for entry 4130556

Structure parameters

• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: O(c1nnc([C@@H](C)c2ccccc2)cc1)C
• Title of publication: Asymmetric Hydroarylation of Vinylarenes Using a Synergistic Combination of CuH and Pd Catalysis.
• Authors of publication: Friis, Stig D.; Pirnot, Michael T.; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8372 - 8375
• a: 5.7473 ± 0.0002 Å
• b: 25.7792 ± 0.0007 Å
• c: 15.3715 ± 0.0004 Å
• α: 90°
• β: 90.0512 ± 0.0013°
• γ: 90°
• Cell volume: 2277.45 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No