Information card for entry 4113224

Structure parameters

• Formula: C11 H23 I N2
• Calculated formula: C11 H23 I N2
• SMILES: [I-].[N+]1(C[C@@H]2CN([C@@H]([C@H](C1)C2)C)C)(C)C
• Title of publication: Is the A-Ring of Sparteine Essential for High Enantioselectivity in the Asymmetric Lithiation-Substitution of N-Boc-pyrrolidine?
• Authors of publication: Puay-Wah Phuan; James C. Ianni; Marisa C. Kozlowski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15473 - 15479
• a: 10.6236 ± 0.0013 Å
• b: 10.7904 ± 0.0011 Å
• c: 11.9528 ± 0.0014 Å
• α: 90°
• β: 91.771 ± 0.001°
• γ: 90°
• Cell volume: 1369.5 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No