Information card for entry 4023326

Structure parameters

• Formula: C12 H20 I N O3
• Calculated formula: C12 H20 I N O3
• SMILES: I[C@@H]1[C@H]2CN([C@@H]1[C@H](CC2)O)C(=O)OC(C)(C)C.I[C@H]1[C@@H]2CN([C@H]1[C@@H](CC2)O)C(=O)OC(C)(C)C
• Title of publication: Neighboring Group Participation in the Additions of Iodonium and Bromonium Ions to N-Alkoxycarbonyl-2-azabicyclo[2.2.n]alk-5-enes (n = 1,2)
• Authors of publication: Grant R. Krow; Deepa Gandla; Weiwei Guo; Ryan A. Centafont; Guoliang Lin; Charles DeBrosse; Philip E. Sonnet; Ross, III, Charles W.; Harri G. Ramjit; Patrick J. Carroll; Kevin C. Cannon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2114 - 2121
• a: 9.8678 ± 0.0014 Å
• b: 11.6482 ± 0.0013 Å
• c: 12.8796 ± 0.0018 Å
• α: 90°
• β: 105.701 ± 0.003°
• γ: 90°
• Cell volume: 1425.2 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0257
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No