Information card for entry 7159398

Structure parameters

• Formula: C22 H23 N O2 S
• Calculated formula: C22 H23 N O2 S
• SMILES: c1cc(C)ccc1S(=O)(=O)N1CC(C)(C(=C)C1)CC#Cc1ccccc1
• Title of publication: Pd/Cu-catalyzed cascade Heck-type reactions of alkenyl halides with terminal alkynes toward substituted pyrrolidine analogues.
• Authors of publication: Xu, Shiji; Wang, Qiang; Sun, Jing; Han, Ying; Hu, Weiming; Wang, Lei; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5742 - 5746
• a: 16.649 ± 0.0011 Å
• b: 6.3815 ± 0.0005 Å
• c: 18.6164 ± 0.0012 Å
• α: 90°
• β: 95.783 ± 0.002°
• γ: 90°
• Cell volume: 1967.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No