Information card for entry 4517520

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: O=c1n2c(cc(c1)C)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: 9.0581 ± 0.0012 Å
• b: 9.9273 ± 0.0012 Å
• c: 10.2645 ± 0.0012 Å
• α: 105.947 ± 0.004°
• β: 96.819 ± 0.004°
• γ: 97.151 ± 0.004°
• Cell volume: 869.2 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0437
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No