Information card for entry 7158355

Structure parameters

• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: O=C1[C@H]2CCCCCC[C@H]1c1c(NC2(C(=O)OC)C(=O)OC)cccc1.O=C1[C@@H]2CCCCCC[C@@H]1c1c(NC2(C(=O)OC)C(=O)OC)cccc1
• Title of publication: Regio- and stereoselective (3 + 2)-cycloaddition reactions of nitrones with cyclic allenes.
• Authors of publication: Efremova, Mariia M.; Makarova, Anastasia A.; Novikov, Alexander S.; Kryukova, Mariya A.; Kuznetsov, Mikhail A.; Molchanov, Alexander P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 44
• Pages of publication: 9773 - 9784
• a: 13.5595 ± 0.0002 Å
• b: 7.5471 ± 0.0001 Å
• c: 18.0224 ± 0.0003 Å
• α: 90°
• β: 106 ± 0.002°
• γ: 90°
• Cell volume: 1772.87 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0359
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No