Information card for entry 4027259

Structure parameters

• Chemical name: (4S,5S,6S)-N-benzyl-5-(benzylamino)-6-hydroxy-1,2,3-oxathiazepane -4-carboxamide 2,2-dioxide
• Formula: C19 H23 N3 O5 S
• Calculated formula: C19 H23 N3 O5 S
• SMILES: S1(=O)(=O)OC[C@H]([C@@H](NCc2ccccc2)[C@H](N1)C(=O)NCc1ccccc1)O
• Title of publication: Rhodium-Catalyzed Intramolecular Formation of N-Sulfamoyl 2,3-Aziridino-γ-lactones and Their Use for the Enantiospecific Synthesis of α,β-Diamino Acid Derivatives
• Authors of publication: Marcelo Siqueira Valle; Mauricio Frota Saraiva; Pascal Retailleau; Mauro V. de Almeida; Robert H. Dodd
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5592 - 5599
• a: 19.998 ± 0.002 Å
• b: 5.522 ± 0.001 Å
• c: 18.252 ± 0.005 Å
• α: 90°
• β: 96.127 ± 0.005°
• γ: 90°
• Cell volume: 2004 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No