Information card for entry 7159158

Structure parameters

• Formula: C28 H19 Br N2 O2
• Calculated formula: C28 H19 Br N2 O2
• SMILES: Brc1cc2c(cc1)c(c(C#Cc1ccccc1)n(c2=O)c1c2c(cccn2)ccc1)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: 11.3549 ± 0.0003 Å
• b: 10.5712 ± 0.0004 Å
• c: 18.7259 ± 0.0006 Å
• α: 90°
• β: 93.0039 ± 0.0014°
• γ: 90°
• Cell volume: 2244.67 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No