Information card for entry 7159160

Structure parameters

• Formula: C28 H20 N2 O2
• Calculated formula: C28 H20 N2 O2
• SMILES: c1ccc2cccnc2c1n1c(=O)c2ccccc2c(c1C#Cc1ccccc1)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: 7.0317 ± 0.0004 Å
• b: 18.8318 ± 0.0012 Å
• c: 8.3435 ± 0.0006 Å
• α: 90°
• β: 99.423 ± 0.002°
• γ: 90°
• Cell volume: 1089.93 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No