Information card for entry 1554293

Structure parameters

• Formula: C34 H31 N O5
• Calculated formula: C34 H31 N O5
• SMILES: O1C(N(C(=C(c2ccccc2)c2ccccc2)C1(C(=O)OC)C(=O)OC)c1ccc(cc1)C)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: 10.3357 ± 0.0005 Å
• b: 23.6593 ± 0.0011 Å
• c: 11.6006 ± 0.0005 Å
• α: 90°
• β: 104.704 ± 0.002°
• γ: 90°
• Cell volume: 2743.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No