Information card for entry 4033318

Structure parameters

• Formula: C16 H19 Cl3 N2 O6 S
• Calculated formula: C16 H19 Cl3 N2 O6 S
• SMILES: S(=O)(=O)(OCC(Cl)(Cl)Cl)N[C@H]1N(C(=O)O[C@@]21OCCCC2)Cc1ccccc1.S(=O)(=O)(OCC(Cl)(Cl)Cl)N[C@@H]1N(C(=O)O[C@]21OCCCC2)Cc1ccccc1
• Title of publication: Reaction of Ynamides with Iminoiodinane-Derived Nitrenes: Formation of Oxazolones and Polyfunctionalized Oxazolidinones.
• Authors of publication: Rey-Rodriguez, Romain; Grelier, Gwendal; Habert, Loïc; Retailleau, Pascal; Darses, Benjamin; Gillaizeau, Isabelle; Dauban, Philippe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11897 - 11902
• a: 8.5473 ± 0.0002 Å
• b: 10.2561 ± 0.0002 Å
• c: 12.8964 ± 0.0003 Å
• α: 71.289 ± 0.002°
• β: 71.171 ± 0.002°
• γ: 75.331 ± 0.002°
• Cell volume: 999.24 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No