Information card for entry 1511913

Structure parameters

• Formula: C21 H27 N O3 S Si
• Calculated formula: C21 H27 N O3 S Si
• SMILES: S(=O)(=O)(N1CC(O)(/C(C1)=C/[Si](C)(C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Cationic Pd(II)-Catalyzed Reductive Cyclization of Alkyne-Tethered Ketones or Aldehydes Using Ethanol as Hydrogen Source
• Authors of publication: Shen, Kun; Han, Xiuling; Lu, Xiyan
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1732
• a: 17.5619 ± 0.0009 Å
• b: 12.6304 ± 0.0007 Å
• c: 9.8128 ± 0.0005 Å
• α: 90°
• β: 90.571 ± 0.001°
• γ: 90°
• Cell volume: 2176.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No