Information card for entry 1511953

Structure parameters

• Chemical name: 2-(5-(benzhydryloxy)pentan-2-yl)-1-tosylpiperidine
• Formula: C30 H37 N O3 S
• Calculated formula: C30 H37 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H](CCCOC(c2ccccc2)c2ccccc2)C)CCCC1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H]([C@@H](CCCOC(c2ccccc2)c2ccccc2)C)CCCC1)c1ccc(C)cc1
• 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: 6.364 ± 0.0002 Å
• b: 37.836 ± 0.001 Å
• c: 11.2212 ± 0.0005 Å
• α: 90°
• β: 102.122 ± 0.002°
• γ: 90°
• Cell volume: 2641.69 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No