Information card for entry 4513922

Structure parameters

• Formula: C17 H22 N3 Ni O3.5
• Calculated formula: C17 H21 N3 Ni O3.5
• SMILES: [Ni]12(OC(=O)C)N(c3c4[n]1cccc4ccc3)C(=O)C[N]2(CC)CC.O
• Title of publication: Unified Strategy for Nickel-Catalyzed C-2 Alkylation of Indoles through Chelation Assistance
• Authors of publication: Soni, Vineeta; Jagtap, Rahul A.; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5666
• a: 15.7724 ± 0.0004 Å
• b: 14.0286 ± 0.0003 Å
• c: 16.1653 ± 0.0004 Å
• α: 90°
• β: 101.236 ± 0.001°
• γ: 90°
• Cell volume: 3508.25 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No