Information card for entry 4028646

Structure parameters

• Formula: C20 H30 O4 Si
• Calculated formula: C20 H30 O4 Si
• SMILES: [Si](C#Cc1c(O)c(OC)c(OC)cc1C=O)(C(C)C)(C(C)C)C(C)C
• Title of publication: Total Syntheses of the Coumarin-Containing Natural Products Pimpinellin and Fraxetin Using Au(I)-Catalyzed Intramolecular Hydroarylation (IMHA) Chemistry
• Authors of publication: Aymeric Cervi; Paul Aillard; Nourallah Hazeri; Laurent Petit; Christina L. L. Chai; Anthony C. Willis; Martin G. Banwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9876 - 9882
• a: 8.5088 ± 0.0007 Å
• b: 15.6234 ± 0.0015 Å
• c: 18.1523 ± 0.0013 Å
• α: 112.714 ± 0.004°
• β: 95.776 ± 0.005°
• γ: 104.045 ± 0.004°
• Cell volume: 2107.9 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1945
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections: 0.2514
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9392
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No