Information card for entry 4124279

Structure parameters

• Common name: NTK-IV-86-I
• Formula: C18 H14 N2
• Calculated formula: C18 H14 N2
• SMILES: n1cc(cc2c1cccc2)[C@@H](C#N)Cc1ccccc1
• Title of publication: Nickel-Catalyzed Asymmetric Reductive Cross-Coupling between Heteroaryl Iodides and α-Chloronitriles.
• Authors of publication: Kadunce, Nathaniel T.; Reisman, Sarah E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150813153136005
• a: 7.8946 ± 0.0006 Å
• b: 12.0793 ± 0.0009 Å
• c: 14.7171 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.44 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No