Information card for entry 7157370

Structure parameters

• Formula: C24 H31 N O
• Calculated formula: C24 H31 N O
• SMILES: O=C1N(c2ccc(C(C)(C)C)cc2)c2c(C1(C)C)cc(cc2)C(C)(C)C
• Title of publication: Copper-catalyzed C-H [3 + 2] annulation of N-substituted anilines with α-carbonyl alkyl bromides via C(sp³)-Br/C(sp²)-H functionalization.
• Authors of publication: Cao, An-Zhu; Xiao, Yu-Ting; Wu, Yan-Chen; Song, Ren-Jie; Xie, Ye-Xiang; Li, Jin-Heng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2170 - 2174
• a: 5.9119 ± 0.0018 Å
• b: 15.078 ± 0.005 Å
• c: 23.745 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2116.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No