Information card for entry 1555918

Structure parameters

• Formula: C24 H34 Br N3 O
• Calculated formula: C24 H34 Br N3 O
• SMILES: Brc1ccc(cc1)c1c(NC(C)(C)C)n(c2c1COC\2=N/C(C)(C)C)C(C)(C)C
• Title of publication: Palladium-Catalyzed Multicomponent Reaction (MCR) of Propargylic Carbonates with Isocyanides.
• Authors of publication: Peng, Jianwen; Gao, Yang; Hu, Weigao; Gao, Yinglan; Hu, Miao; Wu, Wanqing; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5924 - 5927
• a: 7.0557 ± 0.0001 Å
• b: 18.3411 ± 0.0003 Å
• c: 18.3448 ± 0.0003 Å
• α: 90°
• β: 93.837 ± 0.001°
• γ: 90°
• Cell volume: 2368.67 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No