Information card for entry 7156388

Structure parameters

• Formula: C17 H14 N2 O2 S
• Calculated formula: C17 H14 N2 O2 S
• Title of publication: Nickel catalyzed site selective C-H functionalization of α-aryl-thioamides.
• Authors of publication: Bandyopadhyay, Debashruti; Thirupathi, Annaram; Dhage, Nagsen Munjaji; Mohanta, Nirmala; Peruncheralathan, S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 6405 - 6409
• a: 11.7047 ± 0.0002 Å
• b: 10.3186 ± 0.0002 Å
• c: 13.6857 ± 0.0003 Å
• α: 90°
• β: 113.046 ± 0.003°
• γ: 90°
• Cell volume: 1520.99 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0467
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0565
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No