Information card for entry 7213499

Structure parameters

• Formula: C14 H15 N O8
• Calculated formula: C14 H15 N O8
• SMILES: O(C(=O)c1c2n(C(COC2=O)C)c(c1C(=O)OC)C(=O)OC)C
• Title of publication: Nitrogen-containing heterocycles: 1,3-dipolar cycloaddition of stabilized nitrones with alkynes; primary cycloadducts, first and second generation rearrangement processes
• Authors of publication: Frances Heaney; Julie Fenlon; Colm O'Mahony; Patrick McArdle; Desmond Cunningham
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 3382 - 3392
• a: 9.917 ± 0.002 Å
• b: 11.62 ± 0.003 Å
• c: 13.983 ± 0.004 Å
• α: 90°
• β: 107.4 ± 0.02°
• γ: 90°
• Cell volume: 1537.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No