Information card for entry 4130116

Structure parameters

• Formula: C24 H23 N O2 S
• Calculated formula: C24 H23 N O2 S
• SMILES: S(=O)(=O)(N1C(=C[C@@H](C1)C(=C)C)c1cc2ccccc2cc1)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: 12.0001 ± 0.0012 Å
• b: 7.6608 ± 0.0012 Å
• c: 12.186 ± 0.002 Å
• α: 90°
• β: 114.84 ± 0.004°
• γ: 90°
• Cell volume: 1016.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No