Information card for entry 4117585

Structure parameters

• Formula: C25 H33 N O3 S Si
• Calculated formula: C25 H33 N O3 S Si
• SMILES: [Si](C)(C)(C)C#CC[C@@H](N(S(=O)(=O)c1ccc(cc1)C)[C@@H](OC)C=C)Cc1ccccc1
• Title of publication: Stereodefined N,O-Acetals: Pd-Catalyzed Synthesis from Homopropargylic Amines and Utility in the Flexible Synthesis of 2,6-Substituted Piperidines
• Authors of publication: Haejin Kim; Young Ho Rhee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4011 - 4014
• a: 19.543 ± 0.002 Å
• b: 7.6021 ± 0.0009 Å
• c: 19.03 ± 0.003 Å
• α: 90°
• β: 117.214 ± 0.005°
• γ: 90°
• Cell volume: 2514.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No