Information card for entry 1519764

Structure parameters

• Formula: C15 H22 N2 O5
• Calculated formula: C15 H22 N2 O5
• SMILES: O=C(N1[C@H](C(=O)OC)[C@@H]2[C@H](C1=O)C2)C(=O)N(C(C)C)C(C)C
• Title of publication: Oxalyl amide assisted palladium-catalyzed synthesis of pyrrolidones via carbonylation of γ-C(sp3)‒H bonds of aliphatic amine substrates
• Authors of publication: Wang, Chao; Zhang, Li; Chen, Changpeng; Han, Jian; Yao, Yingming; Zhao, Yingsheng
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4610
• a: 10.7542 ± 0.0004 Å
• b: 11.2346 ± 0.0006 Å
• c: 13.4066 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.77 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No