Information card for entry 7160996

Structure parameters

• Formula: C18 H11 N O2
• Calculated formula: C18 H11 N O2
• Title of publication: Nickel catalysed SET-induced oxygenation of (aryl)(N-heteroaryl)methanes with molecular oxygen.
• Authors of publication: Chauhan, Shivani Singh; Kakadiya, Harikrushn Ghanashyambhai; Singh, Anupam Kumar; Ghosh, Eliza; Paine, Tapan Kanti; Bhadra, Sukalyan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 1474 - 1480
• a: 13.3789 ± 0.0009 Å
• b: 12.2013 ± 0.0008 Å
• c: 8.2874 ± 0.0005 Å
• α: 90°
• β: 105.751 ± 0.003°
• γ: 90°
• Cell volume: 1302.04 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1051
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No