Information card for entry 4134390

Structure parameters

• Formula: C19 H23 I N
• Calculated formula: C19 H22 I N
• SMILES: Ic1ccc2c(c1)C[C@@H](c1ccccc1)[C@H]2NC(C)(C)C.Ic1ccc2c(c1)C[C@H](c1ccccc1)[C@@H]2NC(C)(C)C
• Title of publication: Diastereodivergent [3 + 2] Annulation of Aromatic Aldimines with Alkenes via C-H Activation by Half-Sandwich Rare-Earth Catalysts.
• Authors of publication: Cong, Xuefeng; Zhan, Gu; Mo, Zhenbo; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5531 - 5537
• a: 13.6969 ± 0.0003 Å
• b: 5.6945 ± 0.0001 Å
• c: 22.0831 ± 0.0006 Å
• α: 90°
• β: 93.3 ± 0.001°
• γ: 90°
• Cell volume: 1719.56 ± 0.07 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 K
• Number of distinct elements: 4
• 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: 0.018
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No