Information card for entry 7120756

Structure parameters

• Formula: C16 H17 N O3 S2
• Calculated formula: C16 H17 N O3 S2
• Title of publication: Nickel-Catalyzed Acetamidation and Lactamization of Arylboronic Acids
• Authors of publication: Huang, Bo; Zeng, Linwei; Shen, Yangyong; Cui, Sunliang
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.5885 ± 0.001 Å
• b: 6.0938 ± 0.0005 Å
• c: 25.337 ± 0.003 Å
• α: 90°
• β: 96.337 ± 0.011°
• γ: 90°
• Cell volume: 1624.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1819
• Residual factor for significantly intense reflections: 0.151
• Weighted residual factors for significantly intense reflections: 0.3539
• Weighted residual factors for all reflections included in the refinement: 0.3724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No