Information card for entry 1503388

Structure parameters

• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• SMILES: S1(=O)(=O)N2[C@](CC1)([C@H]2/C=C/c1ccccc1)c1ccccc1.S1(=O)(=O)N2[C@@](CC1)([C@@H]2/C=C/c1ccccc1)c1ccccc1
• Title of publication: One-pot highly diastereoselective synthesis of cis-vinylaziridines via the sulfur ylide-mediated aziridination and palladium(0)-catalyzed isomerization.
• Authors of publication: Zhu, Ben-Hu; Zheng, Jun-Cheng; Yu, Chang-Bin; Sun, Xiu-Li; Zhou, Yong-Gui; Shen, Qi; Tang, Yong
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 504 - 507
• a: 5.9972 ± 0.0006 Å
• b: 15.79 ± 0.0017 Å
• c: 16.6013 ± 0.0017 Å
• α: 90°
• β: 95.271 ± 0.002°
• γ: 90°
• Cell volume: 1565.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No