Information card for entry 4130838

Structure parameters

• Formula: C16 H23 N O
• Calculated formula: C16 H23 N O
• SMILES: C(/C(=C\CNc1ccccc1)C1CCCCC1)O
• 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: 6.3276 ± 0.0011 Å
• b: 15.14 ± 0.003 Å
• c: 14.425 ± 0.003 Å
• α: 90°
• β: 94.901 ± 0.005°
• γ: 90°
• Cell volume: 1376.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No