Information card for entry 7123086

Structure parameters

• Formula: C23 H20 F N O2 S
• Calculated formula: C23 H20 F N O2 S
• Title of publication: Palladium-Catalysed Ligand-Free Reductive Heck Cycloisomerisation of 1,6-En-α-Chloro-Enamides
• Authors of publication: Hou, Yangyang; Ma, Jing; Yang, Hongyi; Whiting, Andrew; Anderson, Edward Alexander; Wu, Na
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.009 ± 0.007 Å
• b: 9.88 ± 0.005 Å
• c: 15.062 ± 0.008 Å
• α: 90°
• β: 92.898 ± 0.008°
• γ: 90°
• Cell volume: 1933.4 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No