Information card for entry 4101392

Structure parameters

• Formula: C20 H22 N2
• Calculated formula: C20 H22 N2
• SMILES: N1([C@@H](CC[C@H]1c1ccccc1)c1ccccc1)C1=NCCC1.N1([C@H](CC[C@@H]1c1ccccc1)c1ccccc1)C1=NCCC1
• Title of publication: sp3 C-H bond arylation directed by amidine protecting group: alpha-arylation of pyrrolidines and piperidines.
• Authors of publication: Pastine, Stefan J; Gribkov, Denis V; Sames, Dalibor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14220 - 14221
• a: 5.8809 ± 0.0003 Å
• b: 16.6533 ± 0.001 Å
• c: 16.5795 ± 0.001 Å
• α: 90°
• β: 99.4 ± 0.001°
• γ: 90°
• Cell volume: 1601.93 ± 0.16 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 3
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1543
• 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