Information card for entry 4022680

Structure parameters

• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: C(C(=O)/C=C(c1ccc(/C(=C/C(=O)CC(=O)OC)O)cc1)\O)C(=O)OC
• Title of publication: Synthesis of 1,3,5-Tricarbonyl Derivatives by Condensation of 1,3-Bis(silyl enol ethers) with Acid Chlorides
• Authors of publication: Thomas Rahn; Van T. H. Nguyen; T. H. Tam Dang; Zafar Ahmed; Karen Methling; Michael Lalk; Christine Fischer; Anke Spannenberg; Peter Langer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1957 - 1961
• a: 9.801 ± 0.002 Å
• b: 8.2176 ± 0.0016 Å
• c: 11.755 ± 0.002 Å
• α: 90°
• β: 112.62 ± 0.03°
• γ: 90°
• Cell volume: 873.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No