Information card for entry 4517519

Structure parameters

• Formula: C21 H18 N2 O
• Calculated formula: C21 H18 N2 O
• SMILES: O=c1n2c(ccc1)C(=C(C2(C)C)c1ncccc1)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: 10.2077 ± 0.0004 Å
• b: 19.7705 ± 0.0007 Å
• c: 8.1575 ± 0.0003 Å
• α: 90°
• β: 97.395 ± 0.001°
• γ: 90°
• Cell volume: 1632.58 ± 0.11 ų
• Cell temperature: 99.93 K
• Ambient diffraction temperature: 99.93 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: 0.038
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No