Information card for entry 4024540

Structure parameters

• Chemical name: (4S,5S,6S)-6-(tert-butyldimethylsilyloxy)-6-((S)-2,2- dimetyhl-1,3-dioxolan-4-yl)- 5-hydroxy-4-methylhexan-3-one
• Formula: C18 H36 O5 Si
• Calculated formula: C18 H36 O5 Si
• SMILES: C[Si](C)(C(C)(C)C)O[C@H]([C@@H]1COC(C)(C)O1)[C@H]([C@H](C)C(=O)CC)O
• Title of publication: Toward Asymmetric Aldol-Tishchenko Reactions with Enolizable Aldehydes: Access to Defined Configured Stereotriads, Tetrads, and Stereopentads
• Authors of publication: Kerstin Rohr; Robert Herre; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3744 - 3749
• a: 11.801 ± 0.002 Å
• b: 6.6536 ± 0.0008 Å
• c: 13.944 ± 0.003 Å
• α: 90°
• β: 100.22 ± 0.02°
• γ: 90°
• Cell volume: 1077.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No