Information card for entry 1554295

Structure parameters

• Formula: C44 H44 Cl2 N2 O6 S
• Calculated formula: C44 H44 Cl2 N2 O6 S
• SMILES: C1(C(/C(=N/c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)N1S(=O)(=O)c1ccc(cc1)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.ClCCl
• 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: 18.1688 ± 0.0009 Å
• b: 18.3501 ± 0.001 Å
• c: 11.8464 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3949.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No