Information card for entry 7158358

Structure parameters

• Formula: C22 H25 Cl2 N O6
• Calculated formula: C22 H25 Cl2 N O6
• SMILES: ClC1(Cl)[C@H]2[C@@H]1CC[C@H]1C(=O)[C@H](CC2)c2c(NC1(C(=O)OC)C(=O)OC)ccc(OC)c2.ClC1(Cl)[C@@H]2[C@H]1CC[C@@H]1C(=O)[C@@H](CC2)c2c(NC1(C(=O)OC)C(=O)OC)ccc(OC)c2
• 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: 8.9201 ± 0.0003 Å
• b: 27.3837 ± 0.0009 Å
• c: 9.5899 ± 0.0003 Å
• α: 90°
• β: 109.369 ± 0.004°
• γ: 90°
• Cell volume: 2209.9 ± 0.14 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No