Information card for entry 4034290

Structure parameters

• Formula: C20 H25 N3 O3.5
• Calculated formula: C20 H25 N3 O3.5
• SMILES: O(C(=O)[C@H]1N2[C@@]1([C@]1(N3[C@H]2CCC3)c2c(NC1=O)cccc2)C)CC.O(C(=O)[C@@H]1N2[C@]1([C@@]1(N3[C@@H]2CCC3)c2c(NC1=O)cccc2)C)CC.O1CCCC1
• Title of publication: 1,3-Dipolar Cycloaddition of Isatin-Derived Azomethine Ylides with 2 H-Azirines: Stereoselective Synthesis of 1,3-Diazaspiro[bicyclo[3.1.0]hexane]oxindoles.
• Authors of publication: Angyal, Anikó; Demjén, András; Harmat, Veronika; Wölfling, János; Puskás, László G; Kanizsai, Iván
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4273 - 4281
• a: 10.65608 ± 0.00008 Å
• b: 16.5098 ± 0.00014 Å
• c: 10.94821 ± 0.00009 Å
• α: 90°
• β: 99.8206 ± 0.0008°
• γ: 90°
• Cell volume: 1897.89 ± 0.03 ų
• Cell temperature: 298.01 ± 0.19 K
• Ambient diffraction temperature: 298.01 ± 0.19 K
• Number of distinct elements: 4
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No