Information card for entry 4113223

Structure parameters

• Formula: C23 H30 N2 O2
• Calculated formula: C23 H30 N2 O2
• SMILES: C1[C@H]2CN(C[C@@H]([C@@H](C)N1C(=O)[C@H](c1ccc3cc(ccc3c1)OC)C)C2)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: 6.486 ± 0.0004 Å
• b: 28.861 ± 0.002 Å
• c: 10.7107 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No