Information card for entry 4134057

Structure parameters

• Formula: C20 H17 N3 O
• Calculated formula: C20 H17 N3 O
• SMILES: O(c1c(c2n(nnc2c2ccccc2)C)c2c(cc1)cccc2)C
• Title of publication: Intermolecular Palladium(0)-Catalyzed Atropo-enantioselective C-H Arylation of Heteroarenes.
• Authors of publication: Nguyen, Qui-Hien; Guo, Shu-Min; Royal, Titouan; Baudoin, Olivier; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.41462 ± 0.00009 Å
• b: 10.40955 ± 0.00011 Å
• c: 20.8084 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.05 ± 0.03 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No