Information card for entry 1547582

Structure parameters

• Formula: C19 H19 Br N2 O
• Calculated formula: C19 H19 Br N2 O
• SMILES: Brc1c(nccc1)C(=O)N1[C@]2(c3ccccc3)C[C@H]1CCCC2.Brc1c(nccc1)C(=O)N1[C@@]2(c3ccccc3)C[C@@H]1CCCC2
• 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: 15.3885 ± 0.0017 Å
• b: 7.1222 ± 0.0008 Å
• c: 30.3 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3320.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No