Information card for entry 4028991

Structure parameters

• Formula: C9 H14 O4
• Calculated formula: C9 H14 O4
• SMILES: O1OC(C(=O)OCC)(C=C(C1)C)C
• Title of publication: Ene-diene transmissive cycloaddition reactions with singlet oxygen: the vinylogous gem effect and its use for polyoxyfunctionalization of dienes.
• Authors of publication: Eske, Angelika; Goldfuss, Bernd; Griesbeck, Axel G.; de Kiff, Alan; Kleczka, Margarethe; Leven, Matthias; Neudörfl, Jörg-M; Vollmer, Moritz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1818 - 1829
• a: 6.0161 ± 0.0004 Å
• b: 14.424 ± 0.002 Å
• c: 21.643 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No