Information card for entry 7159156

Structure parameters

• Formula: C29 H22 N2 O2
• Calculated formula: C29 H22 N2 O2
• SMILES: c1(c(c2ccccc2c(=O)n1c1c2c(cccn2)ccc1)c1ccccc1)C#CC(C)(C)O
• 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: 9.1585 ± 0.0003 Å
• b: 10.7347 ± 0.0004 Å
• c: 11.6344 ± 0.0005 Å
• α: 93.7241 ± 0.0017°
• β: 98.7149 ± 0.0018°
• γ: 99.1029 ± 0.0017°
• Cell volume: 1111.73 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1127
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No