Information card for entry 4033300

Structure parameters

• Formula: C20 H27 N O3 S Si
• Calculated formula: C20 H27 N O3 S Si
• SMILES: S(=O)(=O)(N1[C@@]2(C=CC(=O)C[C@@H]2/C(=C/[Si](C)(C)C)C1)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@]2(C=CC(=O)C[C@H]2/C(=C/[Si](C)(C)C)C1)C)c1ccc(cc1)C
• Title of publication: Cationic Palladium(II)-Catalyzed Reductive Cyclization of Alkynyl Cyclohexadienones.
• Authors of publication: Wu, Weiming; Chen, Tianyu; Chen, Junjie; Han, Xiuling
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 17.8601 ± 0.0017 Å
• b: 24.785 ± 0.003 Å
• c: 9.4639 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4189.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No