Information card for entry 7150903

Structure parameters

• Formula: C18 H20 Cl N O Si
• Calculated formula: C18 H20 Cl N O Si
• SMILES: Clc1ccc([C@](O)(C#C[Si](C)(C)C)Cc2ncccc2)cc1
• Title of publication: Kinetic resolution of donor-functionalised tertiary alcohols by Cu‒H-catalysed stereoselective silylation using a strained silicon-stereogenic silane
• Authors of publication: Karatas, Betül; Rendler, Sebastian; Fröhlich, Roland; Oestreich, Martin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1435 - 1440
• a: 5.99 ± 0.0003 Å
• b: 15.612 ± 0.0008 Å
• c: 19.9389 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.6 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No