Information card for entry 7110224

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: o1c(=O)c(c(cc1C(C)(C)C)c1ccccc1)C(=O)OCC
• Title of publication: Zinc-mediated addition of diethyl bromomalonate to alkynes for the cascade reaction towards polysubstituted pyranones and tetracarbonyl derivatives
• Authors of publication: Anne Miersch; Klaus Harms; Gerhard Hilt
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 542
• a: 10.724 ± 0.0004 Å
• b: 16.7441 ± 0.0006 Å
• c: 9.1552 ± 0.0003 Å
• α: 90°
• β: 104.301 ± 0.002°
• γ: 90°
• Cell volume: 1593 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No