Information card for entry 4104529

Structure parameters

• Formula: C17 H23 N O S Si
• Calculated formula: C17 H23 N O S Si
• SMILES: [Si]([C@]12C(=O)N(C(=S)[C@H](CCC1)C2)c1ccccc1)(C)(C)C
• Title of publication: Bridgehead Lithiation-Substitution of Bridged Ketones, Lactones, Lactams, and Imides: Experimental Observations and Computational Insights
• Authors of publication: Christopher J. Hayes; Nigel S. Simpkins; Douglas T. Kirk; Lee Mitchell; Jerome Baudoux; Alexander J. Blake; Claire Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8196 - 8210
• a: 6.293 ± 0.002 Å
• b: 11.15 ± 0.004 Å
• c: 25.494 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No