Information card for entry 4515771

Structure parameters

• Formula: C18 H26 N2 O3
• Calculated formula: C18 H26 N2 O3
• SMILES: N1(c2c(c(N3CCOCC3)ccc2)CC1(C)C)C(=O)OC(C)C
• Title of publication: Carboxylate Ligand-Exchanged Amination/C(sp3)‒H Arylation Reaction via Pd/Norbornene Cooperative Catalysis
• Authors of publication: Zhang, Bo-Sheng; Li, Yuke; An, Yang; Zhang, Zhe; Liu, Ce; Wang, Xin-Gang; Liang, Yong-Min
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11827
• a: 9.2992 ± 0.0011 Å
• b: 15.198 ± 0.0011 Å
• c: 12.6751 ± 0.0008 Å
• α: 90°
• β: 99.38 ± 0.009°
• γ: 90°
• Cell volume: 1767.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No