Information card for entry 1546617

Structure parameters

• Formula: C19 H20 N2 O4 S
• Calculated formula: C19 H20 N2 O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H](CN1C(=O)OCc1ccccc1)C=C
• Title of publication: Regio- and Stereocontrolled Synthesis of 3-Substituted 1,2-Diazetidines by Asymmetric Allylic Amination of Vinyl Epoxide.
• Authors of publication: Rajkumar, Sundaram; Clarkson, Guy J.; Shipman, Michael
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2058 - 2061
• a: 6.36858 ± 0.0001 Å
• b: 17.0054 ± 0.0003 Å
• c: 17.2914 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1872.66 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No