Information card for entry 4130115

Structure parameters

• Formula: C20 H21 N O2 S
• Calculated formula: C20 H21 N O2 S
• SMILES: S(=O)(=O)(N1CC=C(CC=C1c1ccccc1)C)c1ccc(cc1)C
• Title of publication: The Divergent Synthesis of Nitrogen Heterocycles by Rhodium(I)-Catalyzed Intermolecular Cycloadditions of Vinyl Aziridines and Alkynes.
• Authors of publication: Feng, Jian-Jun; Lin, Tao-Yan; Zhu, Chao-Ze; Wang, Huamin; Wu, Hai-Hong; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2178 - 2181
• a: 8.1845 ± 0.0008 Å
• b: 10.3787 ± 0.001 Å
• c: 11.7173 ± 0.0012 Å
• α: 116.156 ± 0.003°
• β: 99.215 ± 0.003°
• γ: 95.524 ± 0.003°
• Cell volume: 866.09 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No