Information card for entry 4129514

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: O=C1N(c2c3ncccc3ccc2)/C(=C/c2ccccc2)CC1(C)C
• Title of publication: Cobalt-Catalyzed Cyclization of Aliphatic Amides and Terminal Alkynes with Silver-Cocatalyst.
• Authors of publication: Zhang, Jitan; Chen, Hui; Lin, Cong; Liu, Zhanxiang; Wang, Chen; Zhang, Yuhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12990 - 12996
• a: 9.0007 ± 0.0004 Å
• b: 13.9627 ± 0.0007 Å
• c: 27.112 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3407.3 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No