Information card for entry 4130839

Structure parameters

• Formula: C17 H19 N O
• Calculated formula: C17 H19 N O
• SMILES: N(c1ccccc1)C/C=C(/c1ccc(cc1)C)CO
• Title of publication: Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions.
• Authors of publication: Guo, Wusheng; Martínez-Rodríguez, Luis; Kuniyil, Rositha; Martin, Eddy; Escudero-Adán, Eduardo C; Maseras, Feliu; Kleij, Arjan W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11970 - 11978
• a: 30.582 ± 0.005 Å
• b: 12.1062 ± 0.0017 Å
• c: 7.4499 ± 0.0011 Å
• α: 90°
• β: 97.785 ± 0.003°
• γ: 90°
• Cell volume: 2732.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No