Information card for entry 1506933

Structure parameters

• Formula: C25 H22 Cl2 N2 O5 S
• Calculated formula: C25 H22 Cl2 N2 O5 S
• SMILES: [C@@H]([C@@H](c1ccccc1Cl)Cl)(C(=O)N1[C@H](COC1=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Ionic liquid media resulted in the first asymmetric aminohalogenation reaction of alkenes.
• Authors of publication: Xu, Xin; Kotti, S. R. S. Saibabu; Liu, Junying; Cannon, John F.; Headley, Allan D.; Li, Guigen
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 26
• Pages of publication: 4881 - 4884
• a: 6.3777 ± 0.001 Å
• b: 14.081 ± 0.0018 Å
• c: 14.2429 ± 0.0015 Å
• α: 90°
• β: 97.89 ± 0.014°
• γ: 90°
• Cell volume: 1267 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No