Information card for entry 2224878

Structure parameters

• Common name: .0403
• Chemical name: Ethyl 2-(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-yloxy)acetate
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: o1c(=O)c(c(cc1C)OCC(=O)OCC)C(=O)C
• Title of publication: Ethyl 2-(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-yloxy)acetate
• Authors of publication: Rabnawaz, Muhammad; Benson, Stacy D.; Khan, Burhan; Shah, Muhammad Raza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o397
• a: 7.8258 ± 0.001 Å
• b: 8.2722 ± 0.0011 Å
• c: 10.0838 ± 0.0013 Å
• α: 77.374 ± 0.007°
• β: 77.759 ± 0.006°
• γ: 88.857 ± 0.007°
• Cell volume: 622.28 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes