Information card for entry 7160655

Structure parameters

• Formula: C13 H17 N O S
• Calculated formula: C13 H17 N O S
• Title of publication: Synthesis of α-keto thioamides <i>via</i> oxidative thioamidation of α-amino carbonyls using hypervalent iodine under neat conditions.
• Authors of publication: Mondal, Sudip; Sarkar, Subhankar; Mukherjee, Anindita; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 30
• Pages of publication: 7152 - 7156
• a: 9.1512 ± 0.0008 Å
• b: 13.1236 ± 0.0012 Å
• c: 10.5647 ± 0.0008 Å
• α: 90°
• β: 95.67 ± 0.002°
• γ: 90°
• Cell volume: 1262.58 ± 0.19 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No