Information card for entry 7159157

Structure parameters

• Formula: C29 H22 N2 O3
• Calculated formula: C29 H22 N2 O3
• SMILES: c1(c2cc(ccc2c(=O)n(c1C#Cc1ccccc1)c1cccc2c1nccc2)OC)CCO
• 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: 18.7888 ± 0.0012 Å
• b: 10.0222 ± 0.0004 Å
• c: 12.1293 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2284 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No