Information card for entry 4125030

Structure parameters

• Formula: C16 H24 O2 Si
• Calculated formula: C16 H24 O2 Si
• SMILES: c1(ccc(cc1)OC)[C@H](C(C#C[Si](C)(C)C)(C)C)O
• Title of publication: Ruthenium-BINAP Catalyzed Alcohol C-H tert-Prenylation via 1,3-Enyne Transfer Hydrogenation: Beyond Stoichiometric Carbanions in Enantioselective Carbonyl Propargylation.
• Authors of publication: Nguyen, Khoa D.; Herkommer, Daniel; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 16
• Pages of publication: 5238 - 5241
• a: 6.0238 ± 0.0003 Å
• b: 8.4261 ± 0.0005 Å
• c: 32.0021 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1624.34 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0237
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No