Information card for entry 1571064

Structure parameters

• Formula: C27 H24 Br2 N4 O
• Calculated formula: C27 H24 Br2 N4 O
• SMILES: c1(ccc2c(c(cn2C)C(c2cn(c3ccc(cc23)Br)C)(C)CNC(=O)c2ccccn2)c1)Br
• Title of publication: Three-component dicarbofunctionalization of allylamines <i>via</i> nucleopalladation pathway: unlocking vicinal and geminal selectivity.
• Authors of publication: Ballav, Nityananda; Saha, Shib Nath; Yadav, Shailesh; Baidya, Mahiuddin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 4890 - 4896
• a: 10.1637 ± 0.0006 Å
• b: 19.7936 ± 0.0011 Å
• c: 25.9343 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5217.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No