Information card for entry 4120510

Structure parameters

• Formula: C34 H30 N2 O3
• Calculated formula: C34 H2 N2 O3
• SMILES: O(c1ccc(cc1)[C@@H]1C[C@H](c2ccc(OC)cc2)C1(c1ccccc1)C(=O)Nc1cccc2cccnc12)C
• Title of publication: Nickel-Catalyzed Direct Arylation of C(sp(3))-H Bonds in Aliphatic Amides via Bidentate-Chelation Assistance.
• Authors of publication: Aihara, Yoshinori; Chatani, Naoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 898 - 901
• a: 10.9396 ± 0.0002 Å
• b: 25.0618 ± 0.0005 Å
• c: 11.5197 ± 0.0002 Å
• α: 90°
• β: 101.477 ± 0.0007°
• γ: 90°
• Cell volume: 3095.16 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.3605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.764
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No