Information card for entry 7116893

Structure parameters

• Formula: C19 H20 I N O
• Calculated formula: C19 H20 I N O
• SMILES: I/C(=C/C(N1CCOCC1)c1ccccc1)c1ccccc1
• Title of publication: Cp2TiCl2-catalyzed cis-hydroalumination of propargylic amines with Red-Al: stereoselective synthesis of Z-configured allylic amines
• Authors of publication: Renhong Sun; Jun Liu; Shuang Yang; Ming Chen; Ning Sun; Haoyi Chen; Xin Xie; Xu You; Shi Li; Yuanhong Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6426
• a: 10.6819 ± 0.0017 Å
• b: 9.4115 ± 0.0015 Å
• c: 17.492 ± 0.003 Å
• α: 90°
• β: 92.723 ± 0.004°
• γ: 90°
• Cell volume: 1756.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No