Information card for entry 1547586

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: O(C)C(=O)[C@]12N(C(=O)c3ncccc3)[C@H](CCC1)CC2.O(C)C(=O)[C@@]12N(C(=O)c3ncccc3)[C@@H](CCC1)CC2
• 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: 13.8893 ± 0.0018 Å
• b: 8.4698 ± 0.0011 Å
• c: 12.0582 ± 0.0016 Å
• α: 90°
• β: 107.287 ± 0.002°
• γ: 90°
• Cell volume: 1354.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No