Information card for entry 7204331

Structure parameters

• Chemical name: 2-(3,3-dimethyl-2-oxo-1-(oxomethylene)butyl)-2,6-di-tert-butyl- -5-methoxycarbonyl-1,3-dioxin-4(2H)-one
• Formula: C21 H30 O7
• Calculated formula: C21 H30 O7
• SMILES: O1[C@@](OC(=O)C(=C1C(C)(C)C)C(=O)OC)(C(=C=O)C(=O)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and chemical reactivity of methoxycarbonyl-1,3-dioxinyl(pivaloyl)ketene—a persistent α-oxoketene
• Authors of publication: Wallfisch, Bianca C.; Belaj, Ferdinand; Wentrup, Curt; Kappe, C. Oliver; Kollenz, Gert
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 599
• a: 9.975 ± 0.002 Å
• b: 11.266 ± 0.002 Å
• c: 19.208 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.6 ± 0.7 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No