Information card for entry 4114701

Structure parameters

• Chemical name: 3a-Hydroxy-6-oxo-3-(trimethylsilyl)-1,3a,4,5,6,6a-tetrahydropentalene -2-carboxylic acid ethyl ester
• Formula: C14 H22 O4 Si
• Calculated formula: C14 H22 O4 Si
• SMILES: [Si](C1=C(C[C@@H]2C(=O)CC[C@]12O)C(=O)OCC)(C)(C)C.[Si](C1=C(C[C@H]2C(=O)CC[C@@]12O)C(=O)OCC)(C)(C)C
• Title of publication: Three-Component Cycloadditions: The First Transition Metal-Catalyzed [5+2+1] Cycloaddition Reactions
• Authors of publication: Paul A. Wender; Gabriel G. Gamber; Robert D. Hubbard; Lei Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 2876 - 2877
• a: 8.47 ± 0 Å
• b: 11.582 ± 0.001 Å
• c: 16.209 ± 0.001 Å
• α: 90°
• β: 103.09 ± 0°
• γ: 90°
• Cell volume: 1548.78 ± 0.16 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No