Information card for entry 1511954

Structure parameters

• Formula: C48 H49 N6 Ta
• Calculated formula: C48 H49 N6 Ta
• SMILES: [Ta](N1CCc2ccccc12)(N1CCc2ccccc12)(N1CCc2ccccc12)(N1CCc2ccccc12)N1CCc2ccccc12.N1CCc2ccccc12
• Title of publication: Tantalum Catalyzed Hydroaminoalkylation for the Synthesis of α- and β-SubstitutedN-Heterocycles
• Authors of publication: Payne, Philippa R.; Garcia, Pierre; Eisenberger, Patrick; Yim, Jacky C.-H.; Schafer, Laurel L.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2182
• a: 11.918 ± 0.001 Å
• b: 12.068 ± 0.001 Å
• c: 15.455 ± 0.001 Å
• α: 98.412 ± 0.001°
• β: 108.485 ± 0.002°
• γ: 108.125 ± 0.001°
• Cell volume: 1928.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No