Information card for entry 4031053

Structure parameters

• Formula: C31 H41 N3 O2
• Calculated formula: C31 H41 N3 O2
• SMILES: O=C(N(C=C(c1ccccc1)c1ccccc1)C(C)C)N(C(=O)NC1CCCCC1)C1CCCCC1
• Title of publication: Hydroalumination of Ketenimines and Subsequent Reactions with Heterocumulenes: Synthesis of Unsaturated Amide Derivatives and 1,3-Diimines.
• Authors of publication: Jin, Xing; Willeke, Matthias; Lucchesi, Ralph; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Wibbeling, Birgit; Uhl, Werner; Würthwein, Ernst-Ulrich
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6062 - 6075
• a: 13.3302 ± 0.0002 Å
• b: 17.4231 ± 0.0003 Å
• c: 13.193 ± 0.0002 Å
• α: 90°
• β: 112.82 ± 0.001°
• γ: 90°
• Cell volume: 2824.28 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No