Information card for entry 4118744

Structure parameters

• Common name: ccs27jan11
• Formula: C104 H212 Li16 N16 O10
• Calculated formula: C104 H212 Li16 N16 O10
• SMILES: CC(C)C[C@H]1C[N]23CCC[C@H]2C[O]24[Li]53[N]31(C)[Li]1[N]67([C@@H](CC(C)C)C[N]89CCC[C@H]8C[O]8%10[Li]%11[N]%12%13([C@@H](CC(C)C)C[N]%14%15CCC[C@H]%14C[O]%14%16[Li]%17[N]%18%19([C@@H](CC(C)C)C[N]%20%21CCC[C@H]%20C[O]%20%22[Li]%23[N]%24([C@@H](CC(C)C)C[N]%25%26CCC[C@H]%25C[O]51[Li]2%24%26)(C)[Li]4[N]1%23([C@@H](CC(C)C)C[N]24CCC[C@H]2C[O]([Li]%2014)([Li]%18%21%22)[Li]%19[N]1%17([C@@H](CC(C)C)C[N]24CCC[C@H]2C[O]([Li]%1414)([Li]%12%15%16)[Li]%13[N]1%11([C@@H](CC(C)C)C[N]24CCC[C@H]2C[O]([Li]814)([Li]69%10)[Li]37)C)C)C)C)C)C.CCOCC.CCOCC
• Title of publication: Dynamics of Catalytic Resolution of 2-Lithio-N-Boc-piperidine by Ligand Exchange
• Authors of publication: Timothy K. Beng; William S. Tyree; Trent Parker; Chicheung Su; Paul G. Williard; Robert E. Gawley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16845 - 16855
• a: 11.668 ± 0.004 Å
• b: 17.093 ± 0.006 Å
• c: 18.174 ± 0.006 Å
• α: 64.95 ± 0.005°
• β: 76.278 ± 0.005°
• γ: 88.581 ± 0.006°
• Cell volume: 3178.2 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No