Information card for entry 4026551

Structure parameters

• Formula: C20 H28 Br N Si
• Calculated formula: C20 H28 Br N Si
• SMILES: [Br-].[Si]([C@@H]1[NH2+]CCC1)(c1ccccc1)(c1ccccc1)C(C)(C)C
• 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: 8.2568 ± 0.0003 Å
• b: 12.9481 ± 0.0005 Å
• c: 18.6506 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1993.93 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No