Information card for entry 7155515

Structure parameters

• Formula: C9 H15 N O5 S
• Calculated formula: C9 H15 N O5 S
• SMILES: S1(=O)CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Title of publication: Metal- and additive-free oxygen-atom transfer reaction: an efficient and chemoselective oxidation of sulfides to sulfoxides with cyclic diacyl peroxides.
• Authors of publication: Gan, Shaoyan; Yin, Junjie; Yao, Yuan; Liu, Yang; Chang, Denghu; Zhu, Dan; Shi, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2647 - 2654
• a: 6.2179 ± 0.0003 Å
• b: 10.0744 ± 0.0004 Å
• c: 10.4155 ± 0.0005 Å
• α: 90°
• β: 107.042 ± 0.005°
• γ: 90°
• Cell volume: 623.8 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No