Information card for entry 4026552

Structure parameters

• Formula: C40 H58 Br4 N2 O3 Si2 Zn
• Calculated formula: C40 H58 Br4 N2 O3 Si2 Zn
• SMILES: C[Si](C)(C)OC(c1ccccc1)([C@H]1CCC[NH2+]1)c1ccccc1.Br[Zn](Br)([Br-])[Br-].O.C([C@H]1CCC[NH2+]1)(c1ccccc1)(O[Si](C)(C)C)c1ccccc1
• Title of publication: Silyl Fluoride Electrophiles for the Enantioselective Synthesis of Silylated Pyrrolidine Catalysts
• Authors of publication: Kaleb I. Jentzsch; Taewoo Min; Jennifer I. Etcheson; James C. Fettinger; Annaliese K. Franz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7065 - 7075
• a: 8.7606 ± 0.0003 Å
• b: 14.0441 ± 0.0005 Å
• c: 19.0306 ± 0.0008 Å
• α: 90°
• β: 102.267 ± 0.001°
• γ: 90°
• Cell volume: 2287.97 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No