Information card for entry 7159159

Structure parameters

• Formula: C30 H22 F N O2
• Calculated formula: C30 H22 F N O2
• SMILES: c12cc(ccc1c(=O)n(c(c2c1ccccc1)C#CC(C)(C)O)c1c2ccccc2ccc1)F
• Title of publication: Diyne-steered switchable regioselectivity in cobalt(II)-catalysed C(sp²)-H activation of amides with unsymmetrical 1,3-diynes.
• Authors of publication: Dhillon, Prakriti; Anaspure, Prasad; Wiklander, Jesper G.; Kathiravan, Subban; Nicholls, Ian A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1942 - 1951
• a: 8.783 ± 0.004 Å
• b: 12.932 ± 0.005 Å
• c: 20.255 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.6 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No