Information card for entry 1567189

Structure parameters

• Formula: C11 H10 N O P S
• Calculated formula: C10.25 H10.25 N0.25 P0.5 S0.25
• Title of publication: Ligand-dependent, palladium-catalyzed stereodivergent synthesis of chiral tetrahydroquinolines.
• Authors of publication: Wang, Yue; Li, Er-Qing; Duan, Zheng
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 27
• Pages of publication: 8131 - 8136
• a: 8.8091 ± 0.0001 Å
• b: 14.2922 ± 0.0001 Å
• c: 15.6275 ± 0.0002 Å
• α: 90°
• β: 97.274 ± 0.001°
• γ: 90°
• Cell volume: 1951.69 ± 0.04 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No