Information card for entry 7110223

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: c1(=O)c(c(cc(C2CCCCC2)o1)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: 8.0638 ± 0.0002 Å
• b: 12.312 ± 0.0004 Å
• c: 17.2952 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1717.09 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No