Information card for entry 4517521

Structure parameters

• Formula: C25 H20 N2 O
• Calculated formula: C25 H20 N2 O
• SMILES: O=c1n2c(cc3c1cccc3)C(=C(c1ncccc1)C2(C)C)c1ccccc1
• Title of publication: Domino C‒H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts
• Authors of publication: Zhu, Cuiju; Kuniyil, Rositha; Jei, Becky B.; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 4444 - 4450
• a: 8.7963 ± 0.0009 Å
• b: 10.354 ± 0.0012 Å
• c: 11.5419 ± 0.0014 Å
• α: 110.43 ± 0.003°
• β: 100.373 ± 0.003°
• γ: 101.27 ± 0.004°
• Cell volume: 930.16 ± 0.19 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No