Information card for entry 4517265

Structure parameters

• Formula: C24 H21 Br N2 O
• Calculated formula: C24 H21 Br N2 O
• SMILES: Brc1ccc(C#C[C@@H]2C[C@H](C(=O)Nc3c4ncccc4ccc3)CCC2)cc1.Brc1ccc(C#C[C@H]2C[C@@H](C(=O)Nc3c4ncccc4ccc3)CCC2)cc1
• Title of publication: Palladium-Catalyzed Amide-Directed Hydrocarbofunctionalization of 3-Alkenamides with Alkynes
• Authors of publication: Bai, Zibo; Bai, Ziqian; Song, Fangfang; Wang, Hao; Chen, Gong; He, Gang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 933
• a: 7.5427 ± 0.0003 Å
• b: 6.6034 ± 0.0004 Å
• c: 39.366 ± 0.003 Å
• α: 90°
• β: 94.005 ± 0.005°
• γ: 90°
• Cell volume: 1955.9 ± 0.2 ų
• Cell temperature: 128.15 K
• Ambient diffraction temperature: 128.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No