Information card for entry 1554294

Structure parameters

• Formula: C36 H36 N2 O4
• Calculated formula: C36 H36 N2 O4
• SMILES: N1([C@H](C(=C(c2ccccc2)c2ccccc2)N([C@@H]1C(=O)OCC)c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C.N1([C@@H](C(=C(c2ccccc2)c2ccccc2)N([C@H]1C(=O)OCC)c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Accessing polysubstituted oxazolidines, pyrrolidines and imidazolidines by regioselective [3 + 2] annulations of ketenimines with donor‒acceptor oxiranes and aziridines
• Authors of publication: Alajarin, Mateo; Bañon, Daniel; Egea, Adrian; Marín-Luna, Marta; Orenes, Raul-Angel; Vidal, Angel
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2020
• a: 10.9629 ± 0.0005 Å
• b: 9.8209 ± 0.0004 Å
• c: 27.4846 ± 0.0012 Å
• α: 90°
• β: 91.397 ± 0.001°
• γ: 90°
• Cell volume: 2958.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No