Information card for entry 7213498

Structure parameters

• Formula: C17 H17 N O7
• Calculated formula: C17 H17 N O7
• SMILES: O1N2[C@@](c3ccccc3)(C(=O)OC[C@H]2C)C(=C1C(=O)OC)C(=O)OC
• 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: 9.023 ± 0.003 Å
• b: 11.0408 ± 0.0016 Å
• c: 16.112 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No