Information card for entry 1547583

Structure parameters

• Formula: C16 H20 N2 O
• Calculated formula: C16 H20 N2 O
• SMILES: O=C(N1C[C@@H]2CC[C@@H]3[C@]2(C3)C1(C)C)c1ncccc1
• Title of publication: Polycyclic Azetidines and Pyrrolidines via Palladium-Catalyzed Intramolecular Amination of Unactivated C(sp3)-H Bonds.
• Authors of publication: Zhao, Jie; Zhao, Xiao-Jing; Cao, Pei; Liu, Ji-Kai; Wu, Bin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4880 - 4883
• a: 6.1299 ± 0.0002 Å
• b: 13.8742 ± 0.0004 Å
• c: 15.703 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.5 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No