Information card for entry 4038629

Structure parameters

• Formula: C28 H20 Br N O3 S
• Calculated formula: C28 H20 Br N O3 S
• Title of publication: Multicomponent Synthesis of Iminocoumarins via Rhodium-Catalyzed C-H Bond Activation.
• Authors of publication: Chen, Zhan; Jin, Shengnan; Jiang, Wenyao; Zhu, Feimin; Chen, Yuqi; Zhao, Yingwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.238 ± 0.0007 Å
• b: 11.0371 ± 0.0009 Å
• c: 12.9522 ± 0.0007 Å
• α: 104.269 ± 0.006°
• β: 101.676 ± 0.005°
• γ: 98.093 ± 0.006°
• Cell volume: 1227.84 ± 0.16 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0518
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No