Information card for entry 7132054

Structure parameters

• Formula: C17 H15 N O4 S
• Calculated formula: C17 H15 N O4 S
• Title of publication: Photo-induced 1,2-thiohydroxylation of maleimide involving disulfide and singlet oxygen
• Authors of publication: Khandelia, Tamanna; Ghosh, Subhendu; Panigrahi, Pritishree; Mandal, Raju; Boruah, Deepjyoti; Patel, Bhisma K.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 5.2038 ± 0.0007 Å
• b: 13.8139 ± 0.0017 Å
• c: 21.853 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No