Information card for entry 4034289

Structure parameters

• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: c12[C@@]3(C(=O)Nc2cccc1)N[C@H](N1[C@@H]([C@@]31C)C(=O)OCC)c1ccccc1
• 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: 9.75667 ± 0.0001 Å
• b: 13.67134 ± 0.00011 Å
• c: 14.32506 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.77 ± 0.03 ų
• Cell temperature: 299.18 ± 0.1 K
• Ambient diffraction temperature: 299.18 ± 0.1 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: 0.0317
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No