Information card for entry 4033314

Structure parameters

• Formula: C11 H11 N O4 S2
• Calculated formula: C11 H11 N O4 S2
• SMILES: S1(=O)(=O)OC[C@H]2ON=C([C@@H]12)c1ccc(SC)cc1
• Title of publication: Hypervalent Iodine Reagent Mediated Oxidative Heterocyclization of Aldoximes with Heterocyclic Alkenes.
• Authors of publication: Yoshimura, Akira; Nguyen, Khiem C.; Rohde, Gregory T.; Postnikov, Pavel S.; Yusubov, Mekhman S.; Zhdankin, Viktor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11742 - 11751
• a: 6.5955 ± 0.0003 Å
• b: 10.6686 ± 0.0005 Å
• c: 17.0119 ± 0.0012 Å
• α: 90°
• β: 90.016 ± 0.006°
• γ: 90°
• Cell volume: 1197.04 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1501
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No