Information card for entry 7123066

Structure parameters

• Formula: C13 H11 N O2 S
• Calculated formula: C13 H11 N O2 S
• Title of publication: Selective amidation by a photocatalyzed umpolung reaction
• Authors of publication: Ghosh, Debasish; Nandi, Rajesh; Khamarui, Saikat; Ghosh, Sukla; Maiti, Dilip K.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.091 ± 0.008 Å
• b: 5.651 ± 0.004 Å
• c: 17.732 ± 0.012 Å
• α: 90°
• β: 99.197 ± 0.015°
• γ: 90°
• Cell volume: 1196 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1299
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No