Information card for entry 4513921

Structure parameters

• Formula: C15 H18 Cl N3 Ni O
• Calculated formula: C15 H18 Cl N3 Ni O
• SMILES: [Ni]12(Cl)N(c3c4[n]1cccc4ccc3)C(=O)C[N]2(CC)CC
• 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: 14.6259 ± 0.0003 Å
• b: 13.2292 ± 0.0003 Å
• c: 16.0114 ± 0.0003 Å
• α: 90°
• β: 101.154 ± 0.001°
• γ: 90°
• Cell volume: 3039.51 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No