Information card for entry 4023845

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: N12C(=O)c3c([C@H]([C@@H]2CCC1)C)ccc1ccccc31.N12C(=O)c3c([C@@H]([C@H]2CCC1)C)ccc1ccccc31
• Title of publication: Mild Conditions for Pd-Catalyzed Carboamination of N-Protected Hex-4-enylamines and 1-, 3-, and 4-Substituted Pent-4-enylamines. Scope, Limitations, and Mechanism of Pyrrolidine Formation
• Authors of publication: Myra Beaudoin Bertrand; Joshua D. Neukom; John P. Wolfe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8851 - 8860
• a: 9.9786 ± 0.0007 Å
• b: 9.4279 ± 0.0006 Å
• c: 13.7572 ± 0.0009 Å
• α: 90°
• β: 95.626 ± 0.001°
• γ: 90°
• Cell volume: 1288.01 ± 0.15 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No