Information card for entry 7135228

Structure parameters

• Chemical name: 4
• Formula: C23 H21 N O4 S
• Calculated formula: C23 H21 N O4 S
• Title of publication: Atroposelective synthesis of isoquinolinone bearing two distinct C−N axes via cobalt-catalyzed enantioselective C−H activation/annulation
• Authors of publication: Li, Wenkai; Fu, Liling; Xu, Yongqiang; Zhou, Yuhan; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 9.927 ± 0.006 Å
• b: 15.272 ± 0.008 Å
• c: 13.8 ± 0.006 Å
• α: 90°
• β: 100.295 ± 0.013°
• γ: 90°
• Cell volume: 2058.5 ± 1.9 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No