Information card for entry 4025657

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H]1C(=O)C(C)(C)C)c1ccccc1)c1ccccc1.S(=O)(=O)(N1[C@@H]([C@@H]1C(=O)C(C)(C)C)c1ccccc1)c1ccccc1
• Title of publication: Highly Diastereoselective Baldwin Rearrangement of Isoxazolines intocis-Acylaziridines
• Authors of publication: Eric Gayon; Olivier Debleds; Marie Nicouleau; Frederic Lamaty; Arie van der Lee; Emmanuel Vrancken; Jean-Marc Campagne
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6050 - 6053
• a: 16.2623 ± 0.001 Å
• b: 11.1128 ± 0.001 Å
• c: 19.894 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3595.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9605
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No