Information card for entry 1547584

Structure parameters

• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: O=C(N1[C@@]2(c3ccccc3)CCCC[C@@H]1C2)c1ncccc1.O=C(N1[C@]2(c3ccccc3)CCCC[C@H]1C2)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: 13.7527 ± 0.0013 Å
• b: 9.8191 ± 0.0009 Å
• c: 22.826 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3082.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1003
• 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