Information card for entry 4134391

Structure parameters

• Formula: C19 H22 I N
• Calculated formula: C19 H22 I N
• SMILES: Ic1ccc2[C@H](NC(C)(C)C)[C@@H](c3ccccc3)Cc2c1.Ic1ccc2[C@@H](NC(C)(C)C)[C@H](c3ccccc3)Cc2c1
• 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: 8.8516 ± 0.0012 Å
• b: 9.0513 ± 0.0012 Å
• c: 13.0251 ± 0.0018 Å
• α: 92.455 ± 0.004°
• β: 108.753 ± 0.004°
• γ: 115.373 ± 0.004°
• Cell volume: 872.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No