Information card for entry 4519066

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: O=C1c2c3c(n(c2CC21CCCCC2)c1ncccc1)cccc3
• Title of publication: Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones
• Authors of publication: Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 12384 - 12393
• a: 10.5707 ± 0.0012 Å
• b: 14.0848 ± 0.0015 Å
• c: 22.353 ± 0.002 Å
• α: 90°
• β: 94.915 ± 0.004°
• γ: 90°
• Cell volume: 3315.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No