Information card for entry 4113126

Structure parameters

• Formula: C18 H19 I N2
• Calculated formula: C18 H19 I N2
• SMILES: Ic1cccc2[C@]3([C@@H](Nc12)N(CC3)C)Cc1ccccc1
• Title of publication: Asymmetric Synthesis of Pyrrolidinoindolines. Application for the Practical Total Synthesis of (-)-Phenserine
• Authors of publication: Audris Huang; Jeremy J. Kodanko; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14043 - 14053
• a: 9.5099 ± 0.0004 Å
• b: 9.5868 ± 0.0004 Å
• c: 9.5449 ± 0.0004 Å
• α: 90°
• β: 114.459 ± 0.001°
• γ: 90°
• Cell volume: 792.11 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0154
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No