Information card for entry 4125533

Structure parameters

• Formula: C22 H25 N O3
• Calculated formula: C22 H25 N O3
• SMILES: O(c1ccc(N2[C@](C(=C)c3ccccc3)(C)[C@@H](OC2=O)C(C)C)cc1)C.O(c1ccc(N2[C@@](C(=C)c3ccccc3)(C)[C@H](OC2=O)C(C)C)cc1)C
• Title of publication: Metal- and Reagent-Free Intramolecular Oxidative Amination of Tri- and Tetrasubstituted Alkenes.
• Authors of publication: Xiong, Peng; Xu, He-Huan; Xu, Hai-Chao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2956 - 2959
• a: 11.193 ± 0.002 Å
• b: 7.1614 ± 0.0013 Å
• c: 23.653 ± 0.004 Å
• α: 90°
• β: 98.978 ± 0.003°
• γ: 90°
• Cell volume: 1872.7 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No