Information card for entry 4033142

Structure parameters

• Formula: C21 H31 N O2 S Si
• Calculated formula: C21 H31 N O2 S Si
• SMILES: C1N([C@@H]2CC=C[C@@H]2/C1=C/[Si](CC)(CC)CC)S(=O)(=O)c1ccc(cc1)C.C1N([C@H]2CC=C[C@H]2/C1=C/[Si](CC)(CC)CC)S(=O)(=O)c1ccc(cc1)C
• Title of publication: The Palladium-Catalyzed Intramolecular Alder-Ene Reactions of O- and N-Linked 1,6-Enynes Incorporating Triethylsilyl Capping Groups.
• Authors of publication: Nugent, Jeremy; Matoušová, Eliška; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12569 - 12589
• a: 24.862 ± 0.001 Å
• b: 8.9677 ± 0.0004 Å
• c: 19.6735 ± 0.0005 Å
• α: 90°
• β: 97.685 ± 0.002°
• γ: 90°
• Cell volume: 4346.9 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1235
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No