Information card for entry 4033315

Structure parameters

• Formula: C10 H9 N O5 S
• Calculated formula: C10 H9 N O5 S
• 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: 13.4331 ± 0.0004 Å
• b: 5.37 ± 0.0002 Å
• c: 28.625 ± 0.002 Å
• α: 90°
• β: 97.81 ± 0.007°
• γ: 90°
• Cell volume: 2045.73 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No