Information card for entry 7110225

Structure parameters

• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O=c1oc(cc(c1C(=O)OCC)c1ccccc1)CC
• 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: 8.056 ± 0.0003 Å
• b: 9.6155 ± 0.0003 Å
• c: 9.8824 ± 0.0003 Å
• α: 95.471 ± 0.002°
• β: 104.231 ± 0.002°
• γ: 111.323 ± 0.002°
• Cell volume: 676.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No